(E,4R)-4-[[(2S)-2-[[(2S)-3-[3-[[2-[4-[[(2S)-2-[[(2S)-2-[[4-[11-amino-12-(2,2-dimethylpropyldiazenyl)-11,12-dihydro-6H-benzo[c][1]benzazocin-5-yl]-4-oxobutanoyl]amino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenoxy]acetyl]amino]phenyl]-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid

C70H99N13O11 — CID 146515270

About (E,4R)-4-[[(2S)-2-[[(2S)-3-[3-[[2-[4-[[(2S)-2-[[(2S)-2-[[4-[11-amino-12-(2,2-dimethylpropyldiazenyl)-11,12-dihydro-6H-benzo[c][1]benzazocin-5-yl]-4-oxobutanoyl]amino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenoxy]acetyl]amino]phenyl]-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid

(E,4R)-4-[[(2S)-2-[[(2S)-3-[3-[[2-[4-[[(2S)-2-[[(2S)-2-[[4-[11-amino-12-(2,2-dimethylpropyldiazenyl)-11,12-dihydro-6H-benzo[c][1]benzazocin-5-yl]-4-oxobutanoyl]amino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenoxy]acetyl]amino]phenyl]-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid (PubChem CID 146515270) has the molecular formula C70H99N13O11 and a molecular weight of 1298.64 g/mol. Its IUPAC name is (E,4R)-4-[[(2S)-2-[[(2S)-3-[3-[[2-[4-[[(2S)-2-[[(2S)-2-[[4-[11-amino-12-(2,2-dimethylpropyldiazenyl)-11,12-dihydro-6H-benzo[c][1]benzazocin-5-yl]-4-oxobutanoyl]amino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenoxy]acetyl]amino]phenyl]-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid.

Molecular Properties

• Compound Name: (E,4R)-4-[[(2S)-2-[[(2S)-3-[3-[[2-[4-[[(2S)-2-[[(2S)-2-[[4-[11-amino-12-(2,2-dimethylpropyldiazenyl)-11,12-dihydro-6H-benzo[c][1]benzazocin-5-yl]-4-oxobutanoyl]amino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenoxy]acetyl]amino]phenyl]-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid
• PubChem CID: 146515270
• Molecular Formula: C70H99N13O11
• Molecular Weight: 1298.64 g/mol
• Exact Mass: 1297.76
• IUPAC Name: (E,4R)-4-[[(2S)-2-[[(2S)-3-[3-[[2-[4-[[(2S)-2-[[(2S)-2-[[4-[11-amino-12-(2,2-dimethylpropyldiazenyl)-11,12-dihydro-6H-benzo[c][1]benzazocin-5-yl]-4-oxobutanoyl]amino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenoxy]acetyl]amino]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(NC(=O)COc2ccc(NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@@H](NC(=O)CCC(=O)N3Cc4ccccc4C(N)C(/N=N/CC(C)(C)C)c4ccccc43)C(C)C)cc2)c1
• InChI: InChI=1S/C70H99N13O11/c1-41(2)53(36-43(5)66(91)92)82(15)65(90)61(69(9,10)11)80-64(89)60(73-14)70(12,13)45-23-20-24-47(37-45)76-55(85)39-94-48-31-29-46(30-32-48)77-62(87)51(27-21-35-74-67(72)93)78-63(88)58(42(3)4)79-54(84)33-34-56(86)83-38-44-22-16-17-25-49(44)57(71)59(81-75-40-68(6,7)8)50-26-18-19-28-52(50)83/h16-20,22-26,28-32,36-37,41-42,51,53,57-61,73H,21,27,33-35,38-40,71H2,1-15H3,(H,76,85)(H,77,87)(H,78,88)(H,79,84)(H,80,89)(H,91,92)(H3,72,74,93)/b43-36+,81-75+/t51-,53-,57?,58-,59?,60+,61+/m0/s1
• InChIKey: YTACWKGWKZFGIP-JYUBXVGHSA-N
• XLogP: 8.19
• TPSA: 350.54 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 14
• Rotatable Bonds: 29
• Heavy Atoms: 94
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1298.64
LogP ≤ 5	8.19
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E,4R)-4-[[(2S)-2-[[(2S)-3-[3-[[2-[4-[[(2S)-2-[[(2S)-2-[[4-[11-amino-12-(2,2-dimethylpropyldiazenyl)-11,12-dihydro-6H-benzo[c][1]benzazocin-5-yl]-4-oxobutanoyl]amino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenoxy]acetyl]amino]phenyl]-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid?

The IUPAC name of (E,4R)-4-[[(2S)-2-[[(2S)-3-[3-[[2-[4-[[(2S)-2-[[(2S)-2-[[4-[11-amino-12-(2,2-dimethylpropyldiazenyl)-11,12-dihydro-6H-benzo[c][1]benzazocin-5-yl]-4-oxobutanoyl]amino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenoxy]acetyl]amino]phenyl]-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid (CID 146515270) is (E,4R)-4-[[(2S)-2-[[(2S)-3-[3-[[2-[4-[[(2S)-2-[[(2S)-2-[[4-[11-amino-12-(2,2-dimethylpropyldiazenyl)-11,12-dihydro-6H-benzo[c][1]benzazocin-5-yl]-4-oxobutanoyl]amino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenoxy]acetyl]amino]phenyl]-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid.

What is the SMILES notation for (E,4R)-4-[[(2S)-2-[[(2S)-3-[3-[[2-[4-[[(2S)-2-[[(2S)-2-[[4-[11-amino-12-(2,2-dimethylpropyldiazenyl)-11,12-dihydro-6H-benzo[c][1]benzazocin-5-yl]-4-oxobutanoyl]amino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenoxy]acetyl]amino]phenyl]-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid?

The canonical SMILES for (E,4R)-4-[[(2S)-2-[[(2S)-3-[3-[[2-[4-[[(2S)-2-[[(2S)-2-[[4-[11-amino-12-(2,2-dimethylpropyldiazenyl)-11,12-dihydro-6H-benzo[c][1]benzazocin-5-yl]-4-oxobutanoyl]amino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenoxy]acetyl]amino]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(NC(=O)COc2ccc(NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@@H](NC(=O)CCC(=O)N3Cc4ccccc4C(N)C(/N=N/CC(C)(C)C)c4ccccc43)C(C)C)cc2)c1.

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

The InChIKey is YTACWKGWKZFGIP-JYUBXVGHSA-N. The full InChI is InChI=1S/C70H99N13O11/c1-41(2)53(36-43(5)66(91)92)82(15)65(90)61(69(9,10)11)80-64(89)60(73-14)70(12,13)45-23-20-24-47(37-45)76-55(85)39-94-48-31-29-46(30-32-48)77-62(87)51(27-21-35-74-67(72)93)78-63(88)58(42(3)4)79-54(84)33-34-56(86)83-38-44-22-16-17-25-49(44)57(71)59(81-75-40-68(6,7)8)50-26-18-19-28-52(50)83/h16-20,22-26,28-32,36-37,41-42,51,53,57-61,73H,21,27,33-35,38-40,71H2,1-15H3,(H,76,85)(H,77,87)(H,78,88)(H,79,84)(H,80,89)(H,91,92)(H3,72,74,93)/b43-36+,81-75+/t51-,53-,57?,58-,59?,60+,61+/m0/s1.

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

(E,4R)-4-[[(2S)-2-[[(2S)-3-[3-[[2-[4-[[(2S)-2-[[(2S)-2-[[4-[11-amino-12-(2,2-dimethylpropyldiazenyl)-11,12-dihydro-6H-benzo[c][1]benzazocin-5-yl]-4-oxobutanoyl]amino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenoxy]acetyl]amino]phenyl]-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid has a molecular weight of 1298.64 g/mol, XLogP of 8.19, 29 rotatable bonds, 10 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (E,4R)-4-[[(2S)-2-[[(2S)-3-[3-[[2-[4-[[(2S)-2-[[(2S)-2-[[4-[11-amino-12-(2,2-dimethylpropyldiazenyl)-11,12-dihydro-6H-benzo[c][1]benzazocin-5-yl]-4-oxobutanoyl]amino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenoxy]acetyl]amino]phenyl]-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid is sourced from PubChem (CID 146515270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).