(E,4S)-4-[[(2S)-2-[[3-[6-[[[4-[[(2S)-2-[[(2S)-2-[[4-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4-oxobutanoyl]amino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methoxycarbonylamino]methyl]-1-methylindol-3-yl]-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid — IUPAC name, SMILES, InChIKey & properties

Name: (E,4S)-4-[[(2S)-2-[[3-[6-[[[4-[[(2S)-2-[[(2S)-2-[[4-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4-oxobutanoyl]amino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methoxycarbonylamino]methyl]-1-methylindol-3-yl]-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

About (E,4S)-4-[[(2S)-2-[[3-[6-[[[4-[[(2S)-2-[[(2S)-2-[[4-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4-oxobutanoyl]amino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methoxycarbonylamino]methyl]-1-methylindol-3-yl]-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid

(E,4S)-4-[[(2S)-2-[[3-[6-[[[4-[[(2S)-2-[[(2S)-2-[[4-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4-oxobutanoyl]amino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methoxycarbonylamino]methyl]-1-methylindol-3-yl]-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid (PubChem CID 122467588) has the molecular formula C69H89N11O11 and a molecular weight of 1248.54 g/mol. Its IUPAC name is (E,4S)-4-[[(2S)-2-[[3-[6-[[[4-[[(2S)-2-[[(2S)-2-[[4-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4-oxobutanoyl]amino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methoxycarbonylamino]methyl]-1-methylindol-3-yl]-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid.

Molecular Properties

Compound Name	(E,4S)-4-[[(2S)-2-[[3-[6-[[[4-[[(2S)-2-[[(2S)-2-[[4-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4-oxobutanoyl]amino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methoxycarbonylamino]methyl]-1-methylindol-3-yl]-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid
PubChem CID	122467588
Molecular Formula	C69H89N11O11
Molecular Weight	1248.54 g/mol
Exact Mass	1247.67
IUPAC Name	(E,4S)-4-[[(2S)-2-[[3-[6-[[[4-[[(2S)-2-[[(2S)-2-[[4-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4-oxobutanoyl]amino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methoxycarbonylamino]methyl]-1-methylindol-3-yl]-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid
SMILES	CNC(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)c2cc(CNC(=O)OCc3ccc(NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@@H](NC(=O)CCC(=O)N4Cc5ccccc5C#Cc5ccccc54)C(C)C)cc3)ccc12
InChI	InChI=1S/C69H89N11O11/c1-41(2)54(35-43(5)65(87)88)79(13)64(86)60(68(6,7)8)77-63(85)59(71-11)69(9,10)51-39-78(12)55-36-45(26-31-50(51)55)37-73-67(90)91-40-44-24-29-49(30-25-44)74-61(83)52(22-18-34-72-66(70)89)75-62(84)58(42(3)4)76-56(81)32-33-57(82)80-38-48-21-15-14-19-46(48)27-28-47-20-16-17-23-53(47)80/h14-17,19-21,23-26,29-31,35-36,39,41-42,52,54,58-60,71H,18,22,32-34,37-38,40H2,1-13H3,(H,73,90)(H,74,83)(H,75,84)(H,76,81)(H,77,85)(H,87,88)(H3,70,72,89)/b43-35+/t52-,54+,58-,59?,60+/m0/s1
InChIKey	QTMGLFBAUMLJEJ-FSCIINSTSA-N
XLogP	7.25
TPSA	304.73 Å²
H-Bond Donors	9
H-Bond Acceptors	12
Rotatable Bonds	27
Heavy Atoms	91
Complexity	—

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1248.54
LogP ≤ 5	7.25
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze (E,4S)-4-[[(2S)-2-[[3-[6-[[[4-[[(2S)-2-[[(2S)-2-[[4-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4-oxobutanoyl]amino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methoxycarbonylamino]methyl]-1-methylindol-3-yl]-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid with MolForge

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Related Compounds

Frequently Asked Questions

What is the IUPAC name of (E,4S)-4-[[(2S)-2-[[3-[6-[[[4-[[(2S)-2-[[(2S)-2-[[4-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4-oxobutanoyl]amino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methoxycarbonylamino]methyl]-1-methylindol-3-yl]-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid?

The IUPAC name of (E,4S)-4-[[(2S)-2-[[3-[6-[[[4-[[(2S)-2-[[(2S)-2-[[4-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4-oxobutanoyl]amino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methoxycarbonylamino]methyl]-1-methylindol-3-yl]-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid (CID 122467588) is (E,4S)-4-[[(2S)-2-[[3-[6-[[[4-[[(2S)-2-[[(2S)-2-[[4-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4-oxobutanoyl]amino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methoxycarbonylamino]methyl]-1-methylindol-3-yl]-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid.

What is the SMILES notation for (E,4S)-4-[[(2S)-2-[[3-[6-[[[4-[[(2S)-2-[[(2S)-2-[[4-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4-oxobutanoyl]amino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methoxycarbonylamino]methyl]-1-methylindol-3-yl]-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid?

The canonical SMILES for (E,4S)-4-[[(2S)-2-[[3-[6-[[[4-[[(2S)-2-[[(2S)-2-[[4-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4-oxobutanoyl]amino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methoxycarbonylamino]methyl]-1-methylindol-3-yl]-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid is CNC(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)c2cc(CNC(=O)OCc3ccc(NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@@H](NC(=O)CCC(=O)N4Cc5ccccc5C#Cc5ccccc54)C(C)C)cc3)ccc12.

What is the InChIKey of (E,4S)-4-[[(2S)-2-[[3-[6-[[[4-[[(2S)-2-[[(2S)-2-[[4-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4-oxobutanoyl]amino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methoxycarbonylamino]methyl]-1-methylindol-3-yl]-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid?

The InChIKey is QTMGLFBAUMLJEJ-FSCIINSTSA-N. The full InChI is InChI=1S/C69H89N11O11/c1-41(2)54(35-43(5)65(87)88)79(13)64(86)60(68(6,7)8)77-63(85)59(71-11)69(9,10)51-39-78(12)55-36-45(26-31-50(51)55)37-73-67(90)91-40-44-24-29-49(30-25-44)74-61(83)52(22-18-34-72-66(70)89)75-62(84)58(42(3)4)76-56(81)32-33-57(82)80-38-48-21-15-14-19-46(48)27-28-47-20-16-17-23-53(47)80/h14-17,19-21,23-26,29-31,35-36,39,41-42,52,54,58-60,71H,18,22,32-34,37-38,40H2,1-13H3,(H,73,90)(H,74,83)(H,75,84)(H,76,81)(H,77,85)(H,87,88)(H3,70,72,89)/b43-35+/t52-,54+,58-,59?,60+/m0/s1.

What are the key properties of (E,4S)-4-[[(2S)-2-[[3-[6-[[[4-[[(2S)-2-[[(2S)-2-[[4-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4-oxobutanoyl]amino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methoxycarbonylamino]methyl]-1-methylindol-3-yl]-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid?

Where does this data come from?

All data for (E,4S)-4-[[(2S)-2-[[3-[6-[[[4-[[(2S)-2-[[(2S)-2-[[4-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4-oxobutanoyl]amino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methoxycarbonylamino]methyl]-1-methylindol-3-yl]-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid is sourced from PubChem (CID 122467588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).