(E,4S)-4-[[(2S)-2-[[(2R)-3-[4-[[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]phenyl]-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutyl]-methylamino]-2,5-dimethylhex-2-enoic acid

C65H86N10O10 — CID 166028118

About (E,4S)-4-[[(2S)-2-[[(2R)-3-[4-[[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]phenyl]-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutyl]-methylamino]-2,5-dimethylhex-2-enoic acid

(E,4S)-4-[[(2S)-2-[[(2R)-3-[4-[[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]phenyl]-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutyl]-methylamino]-2,5-dimethylhex-2-enoic acid (PubChem CID 166028118) has the molecular formula C65H86N10O10 and a molecular weight of 1167.46 g/mol. Its IUPAC name is (E,4S)-4-[[(2S)-2-[[(2R)-3-[4-[[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]phenyl]-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutyl]-methylamino]-2,5-dimethylhex-2-enoic acid.

Molecular Properties

• Compound Name: (E,4S)-4-[[(2S)-2-[[(2R)-3-[4-[[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]phenyl]-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutyl]-methylamino]-2,5-dimethylhex-2-enoic acid
• PubChem CID: 166028118
• Molecular Formula: C65H86N10O10
• Molecular Weight: 1167.46 g/mol
• Exact Mass: 1166.65
• IUPAC Name: (E,4S)-4-[[(2S)-2-[[(2R)-3-[4-[[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]phenyl]-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutyl]-methylamino]-2,5-dimethylhex-2-enoic acid
• SMILES: CN[C@@H](C(=O)N[C@H](CN(C)[C@H](/C=C(\C)C(=O)O)C(C)C)C(C)(C)C)C(C)(C)c1ccc(NC(=O)OCc2ccc(NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@@H](NC(=O)CCC(=O)N3Cc4ccccc4C#Cc4ccccc43)C(C)C)cc2)cc1
• InChI: InChI=1S/C65H86N10O10/c1-40(2)52(36-42(5)61(81)82)74(12)38-53(64(6,7)8)72-60(80)57(67-11)65(9,10)47-27-31-49(32-28-47)70-63(84)85-39-43-23-29-48(30-24-43)69-58(78)50(21-17-35-68-62(66)83)71-59(79)56(41(3)4)73-54(76)33-34-55(77)75-37-46-20-14-13-18-44(46)25-26-45-19-15-16-22-51(45)75/h13-16,18-20,22-24,27-32,36,40-41,50,52-53,56-57,67H,17,21,33-35,37-39H2,1-12H3,(H,69,78)(H,70,84)(H,71,79)(H,72,80)(H,73,76)(H,81,82)(H3,66,68,83)/b42-36+/t50-,52+,53+,56-,57-/m0/s1
• InChIKey: MXCHVUHYNRALAL-BAWBDQOBSA-N
• XLogP: 7.56
• TPSA: 282.73 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 11
• Rotatable Bonds: 27
• Heavy Atoms: 85
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1167.46
LogP ≤ 5	7.56
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	11

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'}

Frequently Asked Questions

What is the IUPAC name of (E,4S)-4-[[(2S)-2-[[(2R)-3-[4-[[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]phenyl]-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutyl]-methylamino]-2,5-dimethylhex-2-enoic acid?

The IUPAC name of (E,4S)-4-[[(2S)-2-[[(2R)-3-[4-[[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]phenyl]-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutyl]-methylamino]-2,5-dimethylhex-2-enoic acid (CID 166028118) is (E,4S)-4-[[(2S)-2-[[(2R)-3-[4-[[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]phenyl]-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutyl]-methylamino]-2,5-dimethylhex-2-enoic acid.

What is the SMILES notation for (E,4S)-4-[[(2S)-2-[[(2R)-3-[4-[[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]phenyl]-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutyl]-methylamino]-2,5-dimethylhex-2-enoic acid?

The canonical SMILES for (E,4S)-4-[[(2S)-2-[[(2R)-3-[4-[[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]phenyl]-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutyl]-methylamino]-2,5-dimethylhex-2-enoic acid is CN[C@@H](C(=O)N[C@H](CN(C)[C@H](/C=C(\C)C(=O)O)C(C)C)C(C)(C)C)C(C)(C)c1ccc(NC(=O)OCc2ccc(NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@@H](NC(=O)CCC(=O)N3Cc4ccccc4C#Cc4ccccc43)C(C)C)cc2)cc1.

What is the InChIKey of (E,4S)-4-[[(2S)-2-[[(2R)-3-[4-[[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]phenyl]-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutyl]-methylamino]-2,5-dimethylhex-2-enoic acid?

The InChIKey is MXCHVUHYNRALAL-BAWBDQOBSA-N. The full InChI is InChI=1S/C65H86N10O10/c1-40(2)52(36-42(5)61(81)82)74(12)38-53(64(6,7)8)72-60(80)57(67-11)65(9,10)47-27-31-49(32-28-47)70-63(84)85-39-43-23-29-48(30-24-43)69-58(78)50(21-17-35-68-62(66)83)71-59(79)56(41(3)4)73-54(76)33-34-55(77)75-37-46-20-14-13-18-44(46)25-26-45-19-15-16-22-51(45)75/h13-16,18-20,22-24,27-32,36,40-41,50,52-53,56-57,67H,17,21,33-35,37-39H2,1-12H3,(H,69,78)(H,70,84)(H,71,79)(H,72,80)(H,73,76)(H,81,82)(H3,66,68,83)/b42-36+/t50-,52+,53+,56-,57-/m0/s1.

What are the key properties of (E,4S)-4-[[(2S)-2-[[(2R)-3-[4-[[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]phenyl]-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutyl]-methylamino]-2,5-dimethylhex-2-enoic acid?

(E,4S)-4-[[(2S)-2-[[(2R)-3-[4-[[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]phenyl]-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutyl]-methylamino]-2,5-dimethylhex-2-enoic acid has a molecular weight of 1167.46 g/mol, XLogP of 7.56, 27 rotatable bonds, 9 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (E,4S)-4-[[(2S)-2-[[(2R)-3-[4-[[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]phenyl]-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutyl]-methylamino]-2,5-dimethylhex-2-enoic acid is sourced from PubChem (CID 166028118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).