benzyl N-[(4S)-4-[[(2S)-2-[[(2S)-1-[(3S,4E,6S)-3-benzyl-8-methyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]nona-1,4-dien-2-yl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]-5-oxohexyl]carbamate

C46H67N5O7 — CID 89203303

About benzyl N-[(4S)-4-[[(2S)-2-[[(2S)-1-[(3S,4E,6S)-3-benzyl-8-methyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]nona-1,4-dien-2-yl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]-5-oxohexyl]carbamate

benzyl N-[(4S)-4-[[(2S)-2-[[(2S)-1-[(3S,4E,6S)-3-benzyl-8-methyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]nona-1,4-dien-2-yl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]-5-oxohexyl]carbamate (PubChem CID 89203303) has the molecular formula C46H67N5O7 and a molecular weight of 802.07 g/mol. Its IUPAC name is benzyl N-[(4S)-4-[[(2S)-2-[[(2S)-1-[(3S,4E,6S)-3-benzyl-8-methyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]nona-1,4-dien-2-yl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]-5-oxohexyl]carbamate.

Molecular Properties

• Compound Name: benzyl N-[(4S)-4-[[(2S)-2-[[(2S)-1-[(3S,4E,6S)-3-benzyl-8-methyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]nona-1,4-dien-2-yl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]-5-oxohexyl]carbamate
• PubChem CID: 89203303
• Molecular Formula: C46H67N5O7
• Molecular Weight: 802.07 g/mol
• Exact Mass: 801.50
• IUPAC Name: benzyl N-[(4S)-4-[[(2S)-2-[[(2S)-1-[(3S,4E,6S)-3-benzyl-8-methyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]nona-1,4-dien-2-yl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]-5-oxohexyl]carbamate
• SMILES: C=C([C@H](/C=C/[C@H](CC(C)C)NC(=O)OC(C)(C)C)Cc1ccccc1)N1CCC[C@H]1C(=O)N[C@H](C(=O)N[C@@H](CCCNC(=O)OCc1ccccc1)C(C)=O)C(C)C
• InChI: InChI=1S/C46H67N5O7/c1-31(2)28-38(48-45(56)58-46(7,8)9)25-24-37(29-35-18-12-10-13-19-35)33(5)51-27-17-23-40(51)42(53)50-41(32(3)4)43(54)49-39(34(6)52)22-16-26-47-44(55)57-30-36-20-14-11-15-21-36/h10-15,18-21,24-25,31-32,37-41H,5,16-17,22-23,26-30H2,1-4,6-9H3,(H,47,55)(H,48,56)(H,49,54)(H,50,53)/b25-24+/t37-,38-,39+,40+,41+/m1/s1
• InChIKey: DXJHRIDOQOQFNH-ZSWBNFINSA-N
• XLogP: 7.24
• TPSA: 155.17 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 21
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	802.07
LogP ≤ 5	7.24
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(4S)-4-[[(2S)-2-[[(2S)-1-[(3S,4E,6S)-3-benzyl-8-methyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]nona-1,4-dien-2-yl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]-5-oxohexyl]carbamate?

The IUPAC name of benzyl N-[(4S)-4-[[(2S)-2-[[(2S)-1-[(3S,4E,6S)-3-benzyl-8-methyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]nona-1,4-dien-2-yl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]-5-oxohexyl]carbamate (CID 89203303) is benzyl N-[(4S)-4-[[(2S)-2-[[(2S)-1-[(3S,4E,6S)-3-benzyl-8-methyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]nona-1,4-dien-2-yl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]-5-oxohexyl]carbamate.

What is the SMILES notation for benzyl N-[(4S)-4-[[(2S)-2-[[(2S)-1-[(3S,4E,6S)-3-benzyl-8-methyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]nona-1,4-dien-2-yl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]-5-oxohexyl]carbamate?

The canonical SMILES for benzyl N-[(4S)-4-[[(2S)-2-[[(2S)-1-[(3S,4E,6S)-3-benzyl-8-methyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]nona-1,4-dien-2-yl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]-5-oxohexyl]carbamate is C=C([C@H](/C=C/[C@H](CC(C)C)NC(=O)OC(C)(C)C)Cc1ccccc1)N1CCC[C@H]1C(=O)N[C@H](C(=O)N[C@@H](CCCNC(=O)OCc1ccccc1)C(C)=O)C(C)C.

What is the InChIKey of benzyl N-[(4S)-4-[[(2S)-2-[[(2S)-1-[(3S,4E,6S)-3-benzyl-8-methyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]nona-1,4-dien-2-yl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]-5-oxohexyl]carbamate?

The InChIKey is DXJHRIDOQOQFNH-ZSWBNFINSA-N. The full InChI is InChI=1S/C46H67N5O7/c1-31(2)28-38(48-45(56)58-46(7,8)9)25-24-37(29-35-18-12-10-13-19-35)33(5)51-27-17-23-40(51)42(53)50-41(32(3)4)43(54)49-39(34(6)52)22-16-26-47-44(55)57-30-36-20-14-11-15-21-36/h10-15,18-21,24-25,31-32,37-41H,5,16-17,22-23,26-30H2,1-4,6-9H3,(H,47,55)(H,48,56)(H,49,54)(H,50,53)/b25-24+/t37-,38-,39+,40+,41+/m1/s1.

What are the key properties of benzyl N-[(4S)-4-[[(2S)-2-[[(2S)-1-[(3S,4E,6S)-3-benzyl-8-methyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]nona-1,4-dien-2-yl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]-5-oxohexyl]carbamate?

benzyl N-[(4S)-4-[[(2S)-2-[[(2S)-1-[(3S,4E,6S)-3-benzyl-8-methyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]nona-1,4-dien-2-yl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]-5-oxohexyl]carbamate has a molecular weight of 802.07 g/mol, XLogP of 7.24, 21 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl N-[(4S)-4-[[(2S)-2-[[(2S)-1-[(3S,4E,6S)-3-benzyl-8-methyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]nona-1,4-dien-2-yl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]-5-oxohexyl]carbamate is sourced from PubChem (CID 89203303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).