CID 161054621

C59H98N8O13 — CID 161054621

IUPAC—
SMILESCCC(C)[C@H](NC(=O)CN(C)C(=O)[C@@H](Cc1ccc(C)cc1)N(C)C(=O)[C@H](C)NC(=O)[C@H](O)CC(C)C)C(C)=O.CCC(C)[C@H](NC(=O)CN(C)C(=O)[C@@H](Cc1ccc(O)cc1)N(C)C(=O)[C@H](C)NC(=O)[C@H](O)CC(C)C)C(C)=O.[2H][2H].[H][2H]
InChIInChI=1S/C30H48N4O6.C29H46N4O7.2H2/c1-10-20(5)27(22(7)35)32-26(37)17-33(8)30(40)24(16-23-13-11-19(4)12-14-23)34(9)29(39)21(6)31-28(38)25(36)15-18(2)3;1-9-18(4)26(20(6)34)31-25(37)16-32(7)29(40)23(15-21-10-12-22(35)13-11-21)33(8)28(39)19(5)30-27(38)24(36)14-17(2)3;;/h11-14,18,20-21,24-25,27,36H,10,15-17H2,1-9H3,(H,31,38)(H,32,37);10-13,17-19,23-24,26,35-36H,9,14-16H2,1-8H3,(H,30,38)(H,31,37);2*1H/t20?,21-,24+,25+,27-;18?,19-,23+,24+,26-;;/m00../s1/i;;1+1D;1+1
InChIKeyUCOUWIMWEUDHSB-MYSGVUGESA-N
MW1130.49 g/mol
LogP3.60
Rot. Bonds30

About CID 161054621

CID 161054621 (PubChem CID 161054621) has the molecular formula C59H98N8O13 and a molecular weight of 1130.49 g/mol.

Molecular Properties

Compound NameCID 161054621
PubChem CID161054621
Molecular FormulaC59H98N8O13
Molecular Weight1130.49 g/mol
Exact Mass1129.74
IUPAC Name—
SMILESCCC(C)[C@H](NC(=O)CN(C)C(=O)[C@@H](Cc1ccc(C)cc1)N(C)C(=O)[C@H](C)NC(=O)[C@H](O)CC(C)C)C(C)=O.CCC(C)[C@H](NC(=O)CN(C)C(=O)[C@@H](Cc1ccc(O)cc1)N(C)C(=O)[C@H](C)NC(=O)[C@H](O)CC(C)C)C(C)=O.[2H][2H].[H][2H]
InChIInChI=1S/C30H48N4O6.C29H46N4O7.2H2/c1-10-20(5)27(22(7)35)32-26(37)17-33(8)30(40)24(16-23-13-11-19(4)12-14-23)34(9)29(39)21(6)31-28(38)25(36)15-18(2)3;1-9-18(4)26(20(6)34)31-25(37)16-32(7)29(40)23(15-21-10-12-22(35)13-11-21)33(8)28(39)19(5)30-27(38)24(36)14-17(2)3;;/h11-14,18,20-21,24-25,27,36H,10,15-17H2,1-9H3,(H,31,38)(H,32,37);10-13,17-19,23-24,26,35-36H,9,14-16H2,1-8H3,(H,30,38)(H,31,37);2*1H/t20?,21-,24+,25+,27-;18?,19-,23+,24+,26-;;/m00../s1/i;;1+1D;1+1
InChIKeyUCOUWIMWEUDHSB-MYSGVUGESA-N
XLogP3.60
TPSA292.47 Ų
H-Bond Donors7
H-Bond Acceptors13
Rotatable Bonds30
Heavy Atoms80
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001130.49
LogP ≤ 53.60
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1013

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Related Compounds

(2E,5S,6S,7S,8E)-7-[tert-butyl(dimethyl)silyl]oxy-2,6,8-trimethyl-5-(methylsulfanylmethoxy)deca-2,8-dienoic acid;(2R)-2-hydroxy-N-[(2S)-1-[[(2R)-3-(4-isocyanophenyl)-1-[methyl-[2-[[(3S)-4-methyl-2-oxohexan-3-yl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]-methylamino]-1-oxopropan-2-yl]-4-methylpentanamide;[(2R)-1-[[(2S)-1-[[(2R)-3-(4-isocyanophenyl)-1-[methyl-[2-[[(3S)-4-methyl-2-oxohexan-3-yl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]-methylamino]-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl] (2E,5S,6S,8E)-7-[tert-butyl(dimethyl)silyl]oxy-2,5,6,8-tetramethyldeca-2,8-dienoate
CID 159159005
(2R)-2-[[(2S,3R)-2-acetamido-3-methylpentanoyl]-methylamino]-3-(4-hydroxyphenyl)propanoic acid
CID 139586870
(E,3S,4R)-N-[(2R)-1-[[2-[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-methylamino]-2-oxoethyl]-methylamino]-1-oxobutan-2-yl]-3-hydroxy-4-methyl-2-[methyl-[(2R)-3-methyl-2-[methyl-[(2R)-4-methyl-2-[methyl-[(2S)-4-methyl-2-[methyl-[(2S)-2-[[(2R)-2-[[2-[methyl(2-methylpropanoyl)amino]acetyl]amino]propanoyl]amino]propanoyl]amino]pentanoyl]amino]pentanoyl]amino]butanoyl]amino]oct-6-enamide
CID 135291229
(2S,3R)-2-[[2-[[(2R)-2-[[(2R)-2-[[(2R)-2-[(E,6S,7R)-7-[2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoylamino]-2,6,8-trimethyldec-2-enoyl]oxy-4-methylpentanoyl]amino]propanoyl]-methylamino]-3-phenylpropanoyl]-methylamino]acetyl]amino]-3-methylpentanoic acid
CID 138732150
[2-[[1-[[2-[[2-[[1-[[(2R)-1-amino-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]-methylamino]-2-oxoethyl]-methylamino]-1-oxopropan-2-yl]amino]-2-oxoethyl] (E,8S)-2,6,8-trimethyldec-2-enoate;4-methylphenol;propane
CID 145149678
2-amino-N-[1-[ethyl(methyl)amino]-1-oxopropan-2-yl]-3-(4-hydroxyphenyl)propanamide
CID 103109192
(E,3S,4R)-N-[(2R)-1-[[2-[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-methylamino]-2-oxoethyl]-methylamino]-1-oxobutan-2-yl]-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2R)-2,3-dimethylbutanoyl]-methylamino]propanoyl]amino]-4-methylpentanoyl]amino]propanoyl]-methylamino]-4-methylpentanoyl]-methylamino]-4-methylpentanoyl]-methylamino]-3-methylbutanoyl]-methylamino]-3-hydroxy-4-methyloct-6-enamide
CID 154954364
methyl (2R)-3-(4-hydroxyphenyl)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[methyl-[(2S)-3-methyl-2-[[(2R,3S)-3-methyl-2-propanoyloxypentanoyl]amino]butanoyl]amino]propanoyl]-methylamino]propanoate
CID 138672973
[(3S,4R,7S)-7-[[(2S)-3-(4-hydroxyphenyl)-1-[[(2R)-1-methoxy-3-(4-methylphenyl)-1-oxopropan-2-yl]-methylamino]-1-oxopropan-2-yl]-methylcarbamoyl]-3,8-dimethyl-5-oxononan-4-yl] (2R)-2-(dimethylamino)-3-(4-methylphenyl)propanoate;[(3S,4R,7R)-7-[[(2S)-3-(4-hydroxyphenyl)-1-[[(2S)-1-methoxy-3-(4-methylphenyl)-1-oxopropan-2-yl]-methylamino]-1-oxopropan-2-yl]-methylcarbamoyl]-3,8-dimethyl-5-oxononan-4-yl] (2R)-2-(dimethylamino)-3-(4-methylphenyl)propanoate;[(3S,4R,7S)-7-[[(2R)-3-(4-hydroxyphenyl)-1-[[(2S)-1-methoxy-3-(4-methylphenyl)-1-oxopropan-2-yl]-methylamino]-1-oxopropan-2-yl]-methylcarbamoyl]-3,8-dimethyl-5-oxononan-4-yl] (2R)-2-(dimethylamino)-3-(4-methylphenyl)propanoate;[(3R,4R,7S)-7-[[(2S)-3-(4-hydroxyphenyl)-1-[[(2S)-1-methoxy-3-(4-methylphenyl)-1-oxopropan-2-yl]-methylamino]-1-oxopropan-2-yl]-methylcarbamoyl]-3,8-dimethyl-5-oxononan-4-yl] (2R)-2-(dimethylamino)-3-(4-methylphenyl)propanoate
CID 159001176
[(3R,4S,7R)-7-[[(2R)-3-(4-hydroxyphenyl)-1-[[(2R)-1-methoxy-3-(4-methylphenyl)-1-oxopropan-2-yl]-methylamino]-1-oxopropan-2-yl]-methylcarbamoyl]-3,8-dimethyl-5-oxononan-4-yl] (2R)-2-(dimethylamino)-3-(4-methylphenyl)propanoate
CID 159001195
[(3R,4S)-7-[[(2R)-3-(4-hydroxyphenyl)-1-[[(2R)-1-methoxy-3-(4-methylphenyl)-1-oxopropan-2-yl]-methylamino]-1-oxopropan-2-yl]-methylcarbamoyl]-3,8-dimethyl-5-oxononan-4-yl] (2S)-2-(dimethylamino)-3-(4-methylphenyl)propanoate
CID 159001155
[(3S,4S,7R)-7-[[(2S)-3-(4-hydroxyphenyl)-1-[[(2R)-1-methoxy-3-(4-methylphenyl)-1-oxopropan-2-yl]-methylamino]-1-oxopropan-2-yl]-methylcarbamoyl]-3,8-dimethyl-5-oxononan-4-yl] (2R)-2-(dimethylamino)-3-(4-methylphenyl)propanoate
CID 159001163

Frequently Asked Questions

What is the IUPAC name of CID 161054621?
The IUPAC name of CID 161054621 (CID 161054621) is not available.
What is the SMILES notation for CID 161054621?
The canonical SMILES for CID 161054621 is CCC(C)[C@H](NC(=O)CN(C)C(=O)[C@@H](Cc1ccc(C)cc1)N(C)C(=O)[C@H](C)NC(=O)[C@H](O)CC(C)C)C(C)=O.CCC(C)[C@H](NC(=O)CN(C)C(=O)[C@@H](Cc1ccc(O)cc1)N(C)C(=O)[C@H](C)NC(=O)[C@H](O)CC(C)C)C(C)=O.[2H][2H].[H][2H].
What is the InChIKey of CID 161054621?
The InChIKey is UCOUWIMWEUDHSB-MYSGVUGESA-N. The full InChI is InChI=1S/C30H48N4O6.C29H46N4O7.2H2/c1-10-20(5)27(22(7)35)32-26(37)17-33(8)30(40)24(16-23-13-11-19(4)12-14-23)34(9)29(39)21(6)31-28(38)25(36)15-18(2)3;1-9-18(4)26(20(6)34)31-25(37)16-32(7)29(40)23(15-21-10-12-22(35)13-11-21)33(8)28(39)19(5)30-27(38)24(36)14-17(2)3;;/h11-14,18,20-21,24-25,27,36H,10,15-17H2,1-9H3,(H,31,38)(H,32,37);10-13,17-19,23-24,26,35-36H,9,14-16H2,1-8H3,(H,30,38)(H,31,37);2*1H/t20?,21-,24+,25+,27-;18?,19-,23+,24+,26-;;/m00../s1/i;;1+1D;1+1.
What are the key properties of CID 161054621?
CID 161054621 has a molecular weight of 1130.49 g/mol, XLogP of 3.60, 30 rotatable bonds, 7 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for CID 161054621 is sourced from PubChem (CID 161054621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).