(E,4S)-4-[[(2S)-2-[[3-[4-[[[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-3-methyl-2-[[4-[(11Z)-12-methyl-6H-benzo[c][1]benzazocin-5-yl]-4-oxobutanoyl]amino]butanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonylamino]methyl]-3-methylphenyl]-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid

C68H92N10O11 — CID 155401976

About (E,4S)-4-[[(2S)-2-[[3-[4-[[[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-3-methyl-2-[[4-[(11Z)-12-methyl-6H-benzo[c][1]benzazocin-5-yl]-4-oxobutanoyl]amino]butanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonylamino]methyl]-3-methylphenyl]-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid

(E,4S)-4-[[(2S)-2-[[3-[4-[[[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-3-methyl-2-[[4-[(11Z)-12-methyl-6H-benzo[c][1]benzazocin-5-yl]-4-oxobutanoyl]amino]butanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonylamino]methyl]-3-methylphenyl]-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid (PubChem CID 155401976) has the molecular formula C68H92N10O11 and a molecular weight of 1225.54 g/mol. Its IUPAC name is (E,4S)-4-[[(2S)-2-[[3-[4-[[[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-3-methyl-2-[[4-[(11Z)-12-methyl-6H-benzo[c][1]benzazocin-5-yl]-4-oxobutanoyl]amino]butanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonylamino]methyl]-3-methylphenyl]-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-[4-[[[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-3-methyl-2-[[4-[(11Z)-12-methyl-6H-benzo[c][1]benzazocin-5-yl]-4-oxobutanoyl]amino]butanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonylamino]methyl]-3-methylphenyl]-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid
• PubChem CID: 155401976
• Molecular Formula: C68H92N10O11
• Molecular Weight: 1225.54 g/mol
• Exact Mass: 1224.69
• IUPAC Name: (E,4S)-4-[[(2S)-2-[[3-[4-[[[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-3-methyl-2-[[4-[(11Z)-12-methyl-6H-benzo[c][1]benzazocin-5-yl]-4-oxobutanoyl]amino]butanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonylamino]methyl]-3-methylphenyl]-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)c1ccc(CNC(=O)OCc2ccc(NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@@H](NC(=O)CCC(=O)N3Cc4ccccc4/C=C(/C)c4ccccc43)C(C)C)cc2)c(C)c1
• InChI: InChI=1S/C68H92N10O11/c1-40(2)54(36-44(7)64(85)86)77(14)63(84)59(67(8,9)10)76-62(83)58(70-13)68(11,12)49-28-27-47(42(5)35-49)37-72-66(88)89-39-45-25-29-50(30-26-45)73-60(81)52(23-19-33-71-65(69)87)74-61(82)57(41(3)4)75-55(79)31-32-56(80)78-38-48-21-16-15-20-46(48)34-43(6)51-22-17-18-24-53(51)78/h15-18,20-22,24-30,34-36,40-41,52,54,57-59,70H,19,23,31-33,37-39H2,1-14H3,(H,72,88)(H,73,81)(H,74,82)(H,75,79)(H,76,83)(H,85,86)(H3,69,71,87)/b43-34-,44-36+/t52-,54+,57-,58?,59+/m0/s1
• InChIKey: VLYMWXXGPSAZML-UKMSKYGWSA-N
• XLogP: 8.23
• TPSA: 299.80 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 11
• Rotatable Bonds: 27
• Heavy Atoms: 89
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1225.54
LogP ≤ 5	8.23
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': 'stilbene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E,4S)-4-[[(2S)-2-[[3-[4-[[[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-3-methyl-2-[[4-[(11Z)-12-methyl-6H-benzo[c][1]benzazocin-5-yl]-4-oxobutanoyl]amino]butanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonylamino]methyl]-3-methylphenyl]-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-[4-[[[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-3-methyl-2-[[4-[(11Z)-12-methyl-6H-benzo[c][1]benzazocin-5-yl]-4-oxobutanoyl]amino]butanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonylamino]methyl]-3-methylphenyl]-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid (CID 155401976) is (E,4S)-4-[[(2S)-2-[[3-[4-[[[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-3-methyl-2-[[4-[(11Z)-12-methyl-6H-benzo[c][1]benzazocin-5-yl]-4-oxobutanoyl]amino]butanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonylamino]methyl]-3-methylphenyl]-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-[4-[[[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-3-methyl-2-[[4-[(11Z)-12-methyl-6H-benzo[c][1]benzazocin-5-yl]-4-oxobutanoyl]amino]butanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonylamino]methyl]-3-methylphenyl]-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-[4-[[[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-3-methyl-2-[[4-[(11Z)-12-methyl-6H-benzo[c][1]benzazocin-5-yl]-4-oxobutanoyl]amino]butanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonylamino]methyl]-3-methylphenyl]-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)c1ccc(CNC(=O)OCc2ccc(NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@@H](NC(=O)CCC(=O)N3Cc4ccccc4/C=C(/C)c4ccccc43)C(C)C)cc2)c(C)c1.

What is the InChIKey of (E,4S)-4-[[(2S)-2-[[3-[4-[[[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-3-methyl-2-[[4-[(11Z)-12-methyl-6H-benzo[c][1]benzazocin-5-yl]-4-oxobutanoyl]amino]butanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonylamino]methyl]-3-methylphenyl]-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid?

The InChIKey is VLYMWXXGPSAZML-UKMSKYGWSA-N. The full InChI is InChI=1S/C68H92N10O11/c1-40(2)54(36-44(7)64(85)86)77(14)63(84)59(67(8,9)10)76-62(83)58(70-13)68(11,12)49-28-27-47(42(5)35-49)37-72-66(88)89-39-45-25-29-50(30-26-45)73-60(81)52(23-19-33-71-65(69)87)74-61(82)57(41(3)4)75-55(79)31-32-56(80)78-38-48-21-16-15-20-46(48)34-43(6)51-22-17-18-24-53(51)78/h15-18,20-22,24-30,34-36,40-41,52,54,57-59,70H,19,23,31-33,37-39H2,1-14H3,(H,72,88)(H,73,81)(H,74,82)(H,75,79)(H,76,83)(H,85,86)(H3,69,71,87)/b43-34-,44-36+/t52-,54+,57-,58?,59+/m0/s1.

What are the key properties of (E,4S)-4-[[(2S)-2-[[3-[4-[[[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-3-methyl-2-[[4-[(11Z)-12-methyl-6H-benzo[c][1]benzazocin-5-yl]-4-oxobutanoyl]amino]butanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonylamino]methyl]-3-methylphenyl]-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid?

(E,4S)-4-[[(2S)-2-[[3-[4-[[[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-3-methyl-2-[[4-[(11Z)-12-methyl-6H-benzo[c][1]benzazocin-5-yl]-4-oxobutanoyl]amino]butanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonylamino]methyl]-3-methylphenyl]-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid has a molecular weight of 1225.54 g/mol, XLogP of 8.23, 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-[[3-[4-[[[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-3-methyl-2-[[4-[(11Z)-12-methyl-6H-benzo[c][1]benzazocin-5-yl]-4-oxobutanoyl]amino]butanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonylamino]methyl]-3-methylphenyl]-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid is sourced from PubChem (CID 155401976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).