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

C67H88N10O11 — CID 142523151

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

(E,4S)-4-[[(2S)-2-[[(2S)-3-[3-[3-[[4-[[(2S)-2-[[(2S)-2-[[4-[(11Z)-6H-benzo[c][1]benzazocin-5-yl]-4-oxobutanoyl]amino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methoxycarbonyl]aziridin-2-yl]phenyl]-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid (PubChem CID 142523151) has the molecular formula C67H88N10O11 and a molecular weight of 1209.50 g/mol. Its IUPAC name is (E,4S)-4-[[(2S)-2-[[(2S)-3-[3-[3-[[4-[[(2S)-2-[[(2S)-2-[[4-[(11Z)-6H-benzo[c][1]benzazocin-5-yl]-4-oxobutanoyl]amino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methoxycarbonyl]aziridin-2-yl]phenyl]-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-[[(2S)-3-[3-[3-[[4-[[(2S)-2-[[(2S)-2-[[4-[(11Z)-6H-benzo[c][1]benzazocin-5-yl]-4-oxobutanoyl]amino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methoxycarbonyl]aziridin-2-yl]phenyl]-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid
• PubChem CID: 142523151
• Molecular Formula: C67H88N10O11
• Molecular Weight: 1209.50 g/mol
• Exact Mass: 1208.66
• IUPAC Name: (E,4S)-4-[[(2S)-2-[[(2S)-3-[3-[3-[[4-[[(2S)-2-[[(2S)-2-[[4-[(11Z)-6H-benzo[c][1]benzazocin-5-yl]-4-oxobutanoyl]amino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methoxycarbonyl]aziridin-2-yl]phenyl]-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid
• SMILES: 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)c1cccc(C2NC2C(=O)OCc2ccc(NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@@H](NC(=O)CCC(=O)N3Cc4ccccc4/C=C\c4ccccc43)C(C)C)cc2)c1
• InChI: InChI=1S/C67H88N10O11/c1-39(2)51(35-41(5)63(84)85)76(12)62(83)58(66(6,7)8)75-61(82)57(69-11)67(9,10)47-23-17-22-45(36-47)55-56(74-55)64(86)88-38-42-26-30-48(31-27-42)71-59(80)49(24-18-34-70-65(68)87)72-60(81)54(40(3)4)73-52(78)32-33-53(79)77-37-46-21-14-13-19-43(46)28-29-44-20-15-16-25-50(44)77/h13-17,19-23,25-31,35-36,39-40,49,51,54-58,69,74H,18,24,32-34,37-38H2,1-12H3,(H,71,80)(H,72,81)(H,73,78)(H,75,82)(H,84,85)(H3,68,70,87)/b29-28-,41-35+/t49-,51+,54-,55?,56?,57+,58+/m0/s1
• InChIKey: NHHVHRMVPBNUNS-JHDJBKCVSA-N
• XLogP: 6.86
• TPSA: 309.71 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 12
• Rotatable Bonds: 27
• Heavy Atoms: 88
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1209.50
LogP ≤ 5	6.86
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': 'stilbene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E,4S)-4-[[(2S)-2-[[(2S)-3-[3-[3-[[4-[[(2S)-2-[[(2S)-2-[[4-[(11Z)-6H-benzo[c][1]benzazocin-5-yl]-4-oxobutanoyl]amino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methoxycarbonyl]aziridin-2-yl]phenyl]-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-[[(2S)-3-[3-[3-[[4-[[(2S)-2-[[(2S)-2-[[4-[(11Z)-6H-benzo[c][1]benzazocin-5-yl]-4-oxobutanoyl]amino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methoxycarbonyl]aziridin-2-yl]phenyl]-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid (CID 142523151) is (E,4S)-4-[[(2S)-2-[[(2S)-3-[3-[3-[[4-[[(2S)-2-[[(2S)-2-[[4-[(11Z)-6H-benzo[c][1]benzazocin-5-yl]-4-oxobutanoyl]amino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methoxycarbonyl]aziridin-2-yl]phenyl]-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-[[(2S)-3-[3-[3-[[4-[[(2S)-2-[[(2S)-2-[[4-[(11Z)-6H-benzo[c][1]benzazocin-5-yl]-4-oxobutanoyl]amino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methoxycarbonyl]aziridin-2-yl]phenyl]-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-[[(2S)-3-[3-[3-[[4-[[(2S)-2-[[(2S)-2-[[4-[(11Z)-6H-benzo[c][1]benzazocin-5-yl]-4-oxobutanoyl]amino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methoxycarbonyl]aziridin-2-yl]phenyl]-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid is 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)c1cccc(C2NC2C(=O)OCc2ccc(NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@@H](NC(=O)CCC(=O)N3Cc4ccccc4/C=C\c4ccccc43)C(C)C)cc2)c1.

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

The InChIKey is NHHVHRMVPBNUNS-JHDJBKCVSA-N. The full InChI is InChI=1S/C67H88N10O11/c1-39(2)51(35-41(5)63(84)85)76(12)62(83)58(66(6,7)8)75-61(82)57(69-11)67(9,10)47-23-17-22-45(36-47)55-56(74-55)64(86)88-38-42-26-30-48(31-27-42)71-59(80)49(24-18-34-70-65(68)87)72-60(81)54(40(3)4)73-52(78)32-33-53(79)77-37-46-21-14-13-19-43(46)28-29-44-20-15-16-25-50(44)77/h13-17,19-23,25-31,35-36,39-40,49,51,54-58,69,74H,18,24,32-34,37-38H2,1-12H3,(H,71,80)(H,72,81)(H,73,78)(H,75,82)(H,84,85)(H3,68,70,87)/b29-28-,41-35+/t49-,51+,54-,55?,56?,57+,58+/m0/s1.

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

(E,4S)-4-[[(2S)-2-[[(2S)-3-[3-[3-[[4-[[(2S)-2-[[(2S)-2-[[4-[(11Z)-6H-benzo[c][1]benzazocin-5-yl]-4-oxobutanoyl]amino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methoxycarbonyl]aziridin-2-yl]phenyl]-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid has a molecular weight of 1209.50 g/mol, XLogP of 6.86, 27 rotatable bonds, 9 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (E,4S)-4-[[(2S)-2-[[(2S)-3-[3-[3-[[4-[[(2S)-2-[[(2S)-2-[[4-[(11Z)-6H-benzo[c][1]benzazocin-5-yl]-4-oxobutanoyl]amino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methoxycarbonyl]aziridin-2-yl]phenyl]-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid is sourced from PubChem (CID 142523151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).