(E,4S)-4-[[(2S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid;(E,4S)-4-[[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)-3-(1-methylindol-3-yl)propanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid;(E,4R)-4-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-(1-methylindol-3-yl)butanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid;(E,4S)-2,5-dimethyl-4-[methyl-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-(methylamino)-3-(1-methylindol-3-yl)butanoyl]amino]butanoyl]amino]hex-2-enoic acid;(E,4S)-4-[[(2S)-2-[[(2S)-3-(1H-indol-3-yl)-3-methyl-2-(methylamino)butanoyl]amino]-3-methylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid;(E,4S,7S)-2,8,8-trimethyl-7-[[(2S)-3-methyl-2-(methylamino)-3-(1-methylindol-3-yl)butanoyl]amino]-6-oxo-4-propan-2-ylnon-2-enoic acid

C171H257N23O24 — CID 158468362

IUPAC(E,4S)-4-[[(2S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid;(E,4S)-4-[[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)-3-(1-methylindol-3-yl)propanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid;(E,4R)-4-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-(1-methylindol-3-yl)butanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid;(E,4S)-2,5-dimethyl-4-[methyl-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-(methylamino)-3-(1-methylindol-3-yl)butanoyl]amino]butanoyl]amino]hex-2-enoic acid;(E,4S)-4-[[(2S)-2-[[(2S)-3-(1H-indol-3-yl)-3-methyl-2-(methylamino)butanoyl]amino]-3-methylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid;(E,4S,7S)-2,8,8-trimethyl-7-[[(2S)-3-methyl-2-(methylamino)-3-(1-methylindol-3-yl)butanoyl]amino]-6-oxo-4-propan-2-ylnon-2-enoic acid
SMILESC/C(=C\[C@H](C(C)C)N(C)C(=O)[C@@H](NC(=O)[C@@H](N)Cc1c[nH]c2ccccc12)C(C)(C)C)C(=O)O.CN[C@@H](Cc1cn(C)c2ccccc12)C(=O)N[C@H](C(=O)N(C)[C@H](/C=C(\C)C(=O)O)C(C)C)C(C)(C)C.CN[C@H](C(=O)N[C@H](C(=O)C[C@H](/C=C(\C)C(=O)O)C(C)C)C(C)(C)C)C(C)(C)c1cn(C)c2ccccc12.CN[C@H](C(=O)N[C@H](C(=O)N(C)[C@@H](/C=C(\C)C(=O)O)C(C)C)C(C)(C)C)C(C)(C)c1cn(C)c2ccccc12.CN[C@H](C(=O)N[C@H](C(=O)N(C)[C@H](/C=C(\C)C(=O)O)C(C)C)C(C)C)C(C)(C)c1c[nH]c2ccccc12.CN[C@H](C(=O)N[C@H](C(=O)N(C)[C@H](/C=C(\C)C(=O)O)C(C)C)C(C)C)C(C)(C)c1cn(C)c2ccccc12
InChIInChI=1S/C30H46N4O4.C30H45N3O4.C29H44N4O4.2C28H42N4O4.C26H38N4O4/c1-18(2)23(16-19(3)28(37)38)34(11)27(36)25(29(4,5)6)32-26(35)24(31-9)30(7,8)21-17-33(10)22-15-13-12-14-20(21)22;1-18(2)20(15-19(3)28(36)37)16-24(34)25(29(4,5)6)32-27(35)26(31-9)30(7,8)22-17-33(10)23-14-12-11-13-21(22)23;1-17(2)23(15-19(5)28(36)37)33(10)27(35)24(18(3)4)31-26(34)25(30-8)29(6,7)21-16-32(9)22-14-12-11-13-20(21)22;1-17(2)23(14-18(3)27(35)36)32(9)26(34)24(28(4,5)6)30-25(33)21(29-7)15-19-16-31(8)22-13-11-10-12-20(19)22;1-16(2)22(14-18(5)27(35)36)32(9)26(34)23(17(3)4)31-25(33)24(29-8)28(6,7)20-15-30-21-13-11-10-12-19(20)21;1-15(2)21(12-16(3)25(33)34)30(7)24(32)22(26(4,5)6)29-23(31)19(27)13-17-14-28-20-11-9-8-10-18(17)20/h12-18,23-25,31H,1-11H3,(H,32,35)(H,37,38);11-15,17-18,20,25-26,31H,16H2,1-10H3,(H,32,35)(H,36,37);11-18,23-25,30H,1-10H3,(H,31,34)(H,36,37);10-14,16-17,21,23-24,29H,15H2,1-9H3,(H,30,33)(H,35,36);10-17,22-24,29-30H,1-9H3,(H,31,33)(H,35,36);8-12,14-15,19,21-22,28H,13,27H2,1-7H3,(H,29,31)(H,33,34)/b19-16+;2*19-15+;2*18-14+;16-12+/t23-,24+,25+;20-,25+,26+;23-,24+,25-;21-,23+,24+;22-,23+,24-;19-,21+,22+/m001010/s1
InChIKeyHGASWIADFVRFLD-APGJRLOISA-N
MW3019.07 g/mol
LogP22.75
Rot. Bonds62

About (E,4S)-4-[[(2S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid;(E,4S)-4-[[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)-3-(1-methylindol-3-yl)propanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid;(E,4R)-4-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-(1-methylindol-3-yl)butanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid;(E,4S)-2,5-dimethyl-4-[methyl-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-(methylamino)-3-(1-methylindol-3-yl)butanoyl]amino]butanoyl]amino]hex-2-enoic acid;(E,4S)-4-[[(2S)-2-[[(2S)-3-(1H-indol-3-yl)-3-methyl-2-(methylamino)butanoyl]amino]-3-methylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid;(E,4S,7S)-2,8,8-trimethyl-7-[[(2S)-3-methyl-2-(methylamino)-3-(1-methylindol-3-yl)butanoyl]amino]-6-oxo-4-propan-2-ylnon-2-enoic acid

(E,4S)-4-[[(2S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid;(E,4S)-4-[[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)-3-(1-methylindol-3-yl)propanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid;(E,4R)-4-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-(1-methylindol-3-yl)butanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid;(E,4S)-2,5-dimethyl-4-[methyl-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-(methylamino)-3-(1-methylindol-3-yl)butanoyl]amino]butanoyl]amino]hex-2-enoic acid;(E,4S)-4-[[(2S)-2-[[(2S)-3-(1H-indol-3-yl)-3-methyl-2-(methylamino)butanoyl]amino]-3-methylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid;(E,4S,7S)-2,8,8-trimethyl-7-[[(2S)-3-methyl-2-(methylamino)-3-(1-methylindol-3-yl)butanoyl]amino]-6-oxo-4-propan-2-ylnon-2-enoic acid (PubChem CID 158468362) has the molecular formula C171H257N23O24 and a molecular weight of 3019.07 g/mol. Its IUPAC name is (E,4S)-4-[[(2S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid;(E,4S)-4-[[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)-3-(1-methylindol-3-yl)propanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid;(E,4R)-4-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-(1-methylindol-3-yl)butanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid;(E,4S)-2,5-dimethyl-4-[methyl-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-(methylamino)-3-(1-methylindol-3-yl)butanoyl]amino]butanoyl]amino]hex-2-enoic acid;(E,4S)-4-[[(2S)-2-[[(2S)-3-(1H-indol-3-yl)-3-methyl-2-(methylamino)butanoyl]amino]-3-methylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid;(E,4S,7S)-2,8,8-trimethyl-7-[[(2S)-3-methyl-2-(methylamino)-3-(1-methylindol-3-yl)butanoyl]amino]-6-oxo-4-propan-2-ylnon-2-enoic acid.

Molecular Properties

Compound Name(E,4S)-4-[[(2S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid;(E,4S)-4-[[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)-3-(1-methylindol-3-yl)propanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid;(E,4R)-4-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-(1-methylindol-3-yl)butanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid;(E,4S)-2,5-dimethyl-4-[methyl-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-(methylamino)-3-(1-methylindol-3-yl)butanoyl]amino]butanoyl]amino]hex-2-enoic acid;(E,4S)-4-[[(2S)-2-[[(2S)-3-(1H-indol-3-yl)-3-methyl-2-(methylamino)butanoyl]amino]-3-methylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid;(E,4S,7S)-2,8,8-trimethyl-7-[[(2S)-3-methyl-2-(methylamino)-3-(1-methylindol-3-yl)butanoyl]amino]-6-oxo-4-propan-2-ylnon-2-enoic acid
PubChem CID158468362
Molecular FormulaC171H257N23O24
Molecular Weight3019.07 g/mol
Exact Mass3016.96
IUPAC Name(E,4S)-4-[[(2S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid;(E,4S)-4-[[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)-3-(1-methylindol-3-yl)propanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid;(E,4R)-4-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-(1-methylindol-3-yl)butanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid;(E,4S)-2,5-dimethyl-4-[methyl-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-(methylamino)-3-(1-methylindol-3-yl)butanoyl]amino]butanoyl]amino]hex-2-enoic acid;(E,4S)-4-[[(2S)-2-[[(2S)-3-(1H-indol-3-yl)-3-methyl-2-(methylamino)butanoyl]amino]-3-methylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid;(E,4S,7S)-2,8,8-trimethyl-7-[[(2S)-3-methyl-2-(methylamino)-3-(1-methylindol-3-yl)butanoyl]amino]-6-oxo-4-propan-2-ylnon-2-enoic acid
SMILESC/C(=C\[C@H](C(C)C)N(C)C(=O)[C@@H](NC(=O)[C@@H](N)Cc1c[nH]c2ccccc12)C(C)(C)C)C(=O)O.CN[C@@H](Cc1cn(C)c2ccccc12)C(=O)N[C@H](C(=O)N(C)[C@H](/C=C(\C)C(=O)O)C(C)C)C(C)(C)C.CN[C@H](C(=O)N[C@H](C(=O)C[C@H](/C=C(\C)C(=O)O)C(C)C)C(C)(C)C)C(C)(C)c1cn(C)c2ccccc12.CN[C@H](C(=O)N[C@H](C(=O)N(C)[C@@H](/C=C(\C)C(=O)O)C(C)C)C(C)(C)C)C(C)(C)c1cn(C)c2ccccc12.CN[C@H](C(=O)N[C@H](C(=O)N(C)[C@H](/C=C(\C)C(=O)O)C(C)C)C(C)C)C(C)(C)c1c[nH]c2ccccc12.CN[C@H](C(=O)N[C@H](C(=O)N(C)[C@H](/C=C(\C)C(=O)O)C(C)C)C(C)C)C(C)(C)c1cn(C)c2ccccc12
InChIInChI=1S/C30H46N4O4.C30H45N3O4.C29H44N4O4.2C28H42N4O4.C26H38N4O4/c1-18(2)23(16-19(3)28(37)38)34(11)27(36)25(29(4,5)6)32-26(35)24(31-9)30(7,8)21-17-33(10)22-15-13-12-14-20(21)22;1-18(2)20(15-19(3)28(36)37)16-24(34)25(29(4,5)6)32-27(35)26(31-9)30(7,8)22-17-33(10)23-14-12-11-13-21(22)23;1-17(2)23(15-19(5)28(36)37)33(10)27(35)24(18(3)4)31-26(34)25(30-8)29(6,7)21-16-32(9)22-14-12-11-13-20(21)22;1-17(2)23(14-18(3)27(35)36)32(9)26(34)24(28(4,5)6)30-25(33)21(29-7)15-19-16-31(8)22-13-11-10-12-20(19)22;1-16(2)22(14-18(5)27(35)36)32(9)26(34)23(17(3)4)31-25(33)24(29-8)28(6,7)20-15-30-21-13-11-10-12-19(20)21;1-15(2)21(12-16(3)25(33)34)30(7)24(32)22(26(4,5)6)29-23(31)19(27)13-17-14-28-20-11-9-8-10-18(17)20/h12-18,23-25,31H,1-11H3,(H,32,35)(H,37,38);11-15,17-18,20,25-26,31H,16H2,1-10H3,(H,32,35)(H,36,37);11-18,23-25,30H,1-10H3,(H,31,34)(H,36,37);10-14,16-17,21,23-24,29H,15H2,1-9H3,(H,30,33)(H,35,36);10-17,22-24,29-30H,1-9H3,(H,31,33)(H,35,36);8-12,14-15,19,21-22,28H,13,27H2,1-7H3,(H,29,31)(H,33,34)/b19-16+;2*19-15+;2*18-14+;16-12+/t23-,24+,25+;20-,25+,26+;23-,24+,25-;21-,23+,24+;22-,23+,24-;19-,21+,22+/m001010/s1
InChIKeyHGASWIADFVRFLD-APGJRLOISA-N
XLogP22.75
TPSA654.49 Ų
H-Bond Donors20
H-Bond Acceptors28
Rotatable Bonds62
Heavy Atoms218
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003019.07
LogP ≤ 522.75
H-Bond Donors ≤ 520
H-Bond Acceptors ≤ 1028

Analyze (E,4S)-4-[[(2S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid;(E,4S)-4-[[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)-3-(1-methylindol-3-yl)propanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid;(E,4R)-4-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-(1-methylindol-3-yl)butanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid;(E,4S)-2,5-dimethyl-4-[methyl-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-(methylamino)-3-(1-methylindol-3-yl)butanoyl]amino]butanoyl]amino]hex-2-enoic acid;(E,4S)-4-[[(2S)-2-[[(2S)-3-(1H-indol-3-yl)-3-methyl-2-(methylamino)butanoyl]amino]-3-methylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid;(E,4S,7S)-2,8,8-trimethyl-7-[[(2S)-3-methyl-2-(methylamino)-3-(1-methylindol-3-yl)butanoyl]amino]-6-oxo-4-propan-2-ylnon-2-enoic acid with MolForge

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Related Compounds

Gramicidin A
CID 16132269
Gramicidina
CID 16130140
Gramicidin D
CID 45267103
Gramicidin
CID 16170150
GR 94800
CID 5487475
Ruxotemitide
CID 46200994
Spantide I
CID 25079075
[D-Arg1,D-Phe5,D-Trp7,9,Leu11]-substance P
CID 25091011
Hemiasterlin A
CID 5352091
Hemiasterlin B
CID 44559467
N(1)Ile-Pro-Gly-Trp-Asn-Thr-Pro-Trp-Ala-Cys(2)-OH.cyclo[Asp(1)-Gly-Leu-Pro-Trp-Gly-Cys(2)-Pro-Ser]
CID 44584360
Omiganan
CID 16131445

Frequently Asked Questions

What is the IUPAC name of (E,4S)-4-[[(2S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid;(E,4S)-4-[[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)-3-(1-methylindol-3-yl)propanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid;(E,4R)-4-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-(1-methylindol-3-yl)butanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid;(E,4S)-2,5-dimethyl-4-[methyl-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-(methylamino)-3-(1-methylindol-3-yl)butanoyl]amino]butanoyl]amino]hex-2-enoic acid;(E,4S)-4-[[(2S)-2-[[(2S)-3-(1H-indol-3-yl)-3-methyl-2-(methylamino)butanoyl]amino]-3-methylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid;(E,4S,7S)-2,8,8-trimethyl-7-[[(2S)-3-methyl-2-(methylamino)-3-(1-methylindol-3-yl)butanoyl]amino]-6-oxo-4-propan-2-ylnon-2-enoic acid?
The IUPAC name of (E,4S)-4-[[(2S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid;(E,4S)-4-[[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)-3-(1-methylindol-3-yl)propanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid;(E,4R)-4-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-(1-methylindol-3-yl)butanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid;(E,4S)-2,5-dimethyl-4-[methyl-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-(methylamino)-3-(1-methylindol-3-yl)butanoyl]amino]butanoyl]amino]hex-2-enoic acid;(E,4S)-4-[[(2S)-2-[[(2S)-3-(1H-indol-3-yl)-3-methyl-2-(methylamino)butanoyl]amino]-3-methylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid;(E,4S,7S)-2,8,8-trimethyl-7-[[(2S)-3-methyl-2-(methylamino)-3-(1-methylindol-3-yl)butanoyl]amino]-6-oxo-4-propan-2-ylnon-2-enoic acid (CID 158468362) is (E,4S)-4-[[(2S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid;(E,4S)-4-[[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)-3-(1-methylindol-3-yl)propanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid;(E,4R)-4-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-(1-methylindol-3-yl)butanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid;(E,4S)-2,5-dimethyl-4-[methyl-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-(methylamino)-3-(1-methylindol-3-yl)butanoyl]amino]butanoyl]amino]hex-2-enoic acid;(E,4S)-4-[[(2S)-2-[[(2S)-3-(1H-indol-3-yl)-3-methyl-2-(methylamino)butanoyl]amino]-3-methylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid;(E,4S,7S)-2,8,8-trimethyl-7-[[(2S)-3-methyl-2-(methylamino)-3-(1-methylindol-3-yl)butanoyl]amino]-6-oxo-4-propan-2-ylnon-2-enoic acid.
What is the SMILES notation for (E,4S)-4-[[(2S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid;(E,4S)-4-[[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)-3-(1-methylindol-3-yl)propanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid;(E,4R)-4-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-(1-methylindol-3-yl)butanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid;(E,4S)-2,5-dimethyl-4-[methyl-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-(methylamino)-3-(1-methylindol-3-yl)butanoyl]amino]butanoyl]amino]hex-2-enoic acid;(E,4S)-4-[[(2S)-2-[[(2S)-3-(1H-indol-3-yl)-3-methyl-2-(methylamino)butanoyl]amino]-3-methylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid;(E,4S,7S)-2,8,8-trimethyl-7-[[(2S)-3-methyl-2-(methylamino)-3-(1-methylindol-3-yl)butanoyl]amino]-6-oxo-4-propan-2-ylnon-2-enoic acid?
The canonical SMILES for (E,4S)-4-[[(2S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid;(E,4S)-4-[[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)-3-(1-methylindol-3-yl)propanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid;(E,4R)-4-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-(1-methylindol-3-yl)butanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid;(E,4S)-2,5-dimethyl-4-[methyl-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-(methylamino)-3-(1-methylindol-3-yl)butanoyl]amino]butanoyl]amino]hex-2-enoic acid;(E,4S)-4-[[(2S)-2-[[(2S)-3-(1H-indol-3-yl)-3-methyl-2-(methylamino)butanoyl]amino]-3-methylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid;(E,4S,7S)-2,8,8-trimethyl-7-[[(2S)-3-methyl-2-(methylamino)-3-(1-methylindol-3-yl)butanoyl]amino]-6-oxo-4-propan-2-ylnon-2-enoic acid is C/C(=C\[C@H](C(C)C)N(C)C(=O)[C@@H](NC(=O)[C@@H](N)Cc1c[nH]c2ccccc12)C(C)(C)C)C(=O)O.CN[C@@H](Cc1cn(C)c2ccccc12)C(=O)N[C@H](C(=O)N(C)[C@H](/C=C(\C)C(=O)O)C(C)C)C(C)(C)C.CN[C@H](C(=O)N[C@H](C(=O)C[C@H](/C=C(\C)C(=O)O)C(C)C)C(C)(C)C)C(C)(C)c1cn(C)c2ccccc12.CN[C@H](C(=O)N[C@H](C(=O)N(C)[C@@H](/C=C(\C)C(=O)O)C(C)C)C(C)(C)C)C(C)(C)c1cn(C)c2ccccc12.CN[C@H](C(=O)N[C@H](C(=O)N(C)[C@H](/C=C(\C)C(=O)O)C(C)C)C(C)C)C(C)(C)c1c[nH]c2ccccc12.CN[C@H](C(=O)N[C@H](C(=O)N(C)[C@H](/C=C(\C)C(=O)O)C(C)C)C(C)C)C(C)(C)c1cn(C)c2ccccc12.
What is the InChIKey of (E,4S)-4-[[(2S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid;(E,4S)-4-[[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)-3-(1-methylindol-3-yl)propanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid;(E,4R)-4-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-(1-methylindol-3-yl)butanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid;(E,4S)-2,5-dimethyl-4-[methyl-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-(methylamino)-3-(1-methylindol-3-yl)butanoyl]amino]butanoyl]amino]hex-2-enoic acid;(E,4S)-4-[[(2S)-2-[[(2S)-3-(1H-indol-3-yl)-3-methyl-2-(methylamino)butanoyl]amino]-3-methylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid;(E,4S,7S)-2,8,8-trimethyl-7-[[(2S)-3-methyl-2-(methylamino)-3-(1-methylindol-3-yl)butanoyl]amino]-6-oxo-4-propan-2-ylnon-2-enoic acid?
The InChIKey is HGASWIADFVRFLD-APGJRLOISA-N. The full InChI is InChI=1S/C30H46N4O4.C30H45N3O4.C29H44N4O4.2C28H42N4O4.C26H38N4O4/c1-18(2)23(16-19(3)28(37)38)34(11)27(36)25(29(4,5)6)32-26(35)24(31-9)30(7,8)21-17-33(10)22-15-13-12-14-20(21)22;1-18(2)20(15-19(3)28(36)37)16-24(34)25(29(4,5)6)32-27(35)26(31-9)30(7,8)22-17-33(10)23-14-12-11-13-21(22)23;1-17(2)23(15-19(5)28(36)37)33(10)27(35)24(18(3)4)31-26(34)25(30-8)29(6,7)21-16-32(9)22-14-12-11-13-20(21)22;1-17(2)23(14-18(3)27(35)36)32(9)26(34)24(28(4,5)6)30-25(33)21(29-7)15-19-16-31(8)22-13-11-10-12-20(19)22;1-16(2)22(14-18(5)27(35)36)32(9)26(34)23(17(3)4)31-25(33)24(29-8)28(6,7)20-15-30-21-13-11-10-12-19(20)21;1-15(2)21(12-16(3)25(33)34)30(7)24(32)22(26(4,5)6)29-23(31)19(27)13-17-14-28-20-11-9-8-10-18(17)20/h12-18,23-25,31H,1-11H3,(H,32,35)(H,37,38);11-15,17-18,20,25-26,31H,16H2,1-10H3,(H,32,35)(H,36,37);11-18,23-25,30H,1-10H3,(H,31,34)(H,36,37);10-14,16-17,21,23-24,29H,15H2,1-9H3,(H,30,33)(H,35,36);10-17,22-24,29-30H,1-9H3,(H,31,33)(H,35,36);8-12,14-15,19,21-22,28H,13,27H2,1-7H3,(H,29,31)(H,33,34)/b19-16+;2*19-15+;2*18-14+;16-12+/t23-,24+,25+;20-,25+,26+;23-,24+,25-;21-,23+,24+;22-,23+,24-;19-,21+,22+/m001010/s1.
What are the key properties of (E,4S)-4-[[(2S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid;(E,4S)-4-[[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)-3-(1-methylindol-3-yl)propanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid;(E,4R)-4-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-(1-methylindol-3-yl)butanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid;(E,4S)-2,5-dimethyl-4-[methyl-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-(methylamino)-3-(1-methylindol-3-yl)butanoyl]amino]butanoyl]amino]hex-2-enoic acid;(E,4S)-4-[[(2S)-2-[[(2S)-3-(1H-indol-3-yl)-3-methyl-2-(methylamino)butanoyl]amino]-3-methylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid;(E,4S,7S)-2,8,8-trimethyl-7-[[(2S)-3-methyl-2-(methylamino)-3-(1-methylindol-3-yl)butanoyl]amino]-6-oxo-4-propan-2-ylnon-2-enoic acid?
(E,4S)-4-[[(2S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid;(E,4S)-4-[[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)-3-(1-methylindol-3-yl)propanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid;(E,4R)-4-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-(1-methylindol-3-yl)butanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid;(E,4S)-2,5-dimethyl-4-[methyl-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-(methylamino)-3-(1-methylindol-3-yl)butanoyl]amino]butanoyl]amino]hex-2-enoic acid;(E,4S)-4-[[(2S)-2-[[(2S)-3-(1H-indol-3-yl)-3-methyl-2-(methylamino)butanoyl]amino]-3-methylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid;(E,4S,7S)-2,8,8-trimethyl-7-[[(2S)-3-methyl-2-(methylamino)-3-(1-methylindol-3-yl)butanoyl]amino]-6-oxo-4-propan-2-ylnon-2-enoic acid has a molecular weight of 3019.07 g/mol, XLogP of 22.75, 62 rotatable bonds, 20 hydrogen bond donors, and 28 hydrogen bond acceptors.
Where does this data come from?
All data for (E,4S)-4-[[(2S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid;(E,4S)-4-[[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)-3-(1-methylindol-3-yl)propanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid;(E,4R)-4-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-(1-methylindol-3-yl)butanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid;(E,4S)-2,5-dimethyl-4-[methyl-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-(methylamino)-3-(1-methylindol-3-yl)butanoyl]amino]butanoyl]amino]hex-2-enoic acid;(E,4S)-4-[[(2S)-2-[[(2S)-3-(1H-indol-3-yl)-3-methyl-2-(methylamino)butanoyl]amino]-3-methylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid;(E,4S,7S)-2,8,8-trimethyl-7-[[(2S)-3-methyl-2-(methylamino)-3-(1-methylindol-3-yl)butanoyl]amino]-6-oxo-4-propan-2-ylnon-2-enoic acid is sourced from PubChem (CID 158468362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).