benzyl N-[7-amino-5-[[(2S,4S)-1-[(2R)-3-cyclohexyl-2-[(4-propan-2-ylsulfonylbenzoyl)amino]propanoyl]-4-[5-(2-hydroxypropan-2-yl)triazol-1-yl]pyrrolidine-2-carbonyl]amino]-6,7-dioxoheptyl]carbamate

C44H60N8O10S — CID 145422728

About benzyl N-[7-amino-5-[[(2S,4S)-1-[(2R)-3-cyclohexyl-2-[(4-propan-2-ylsulfonylbenzoyl)amino]propanoyl]-4-[5-(2-hydroxypropan-2-yl)triazol-1-yl]pyrrolidine-2-carbonyl]amino]-6,7-dioxoheptyl]carbamate

benzyl N-[7-amino-5-[[(2S,4S)-1-[(2R)-3-cyclohexyl-2-[(4-propan-2-ylsulfonylbenzoyl)amino]propanoyl]-4-[5-(2-hydroxypropan-2-yl)triazol-1-yl]pyrrolidine-2-carbonyl]amino]-6,7-dioxoheptyl]carbamate (PubChem CID 145422728) has the molecular formula C44H60N8O10S and a molecular weight of 893.08 g/mol. Its IUPAC name is benzyl N-[7-amino-5-[[(2S,4S)-1-[(2R)-3-cyclohexyl-2-[(4-propan-2-ylsulfonylbenzoyl)amino]propanoyl]-4-[5-(2-hydroxypropan-2-yl)triazol-1-yl]pyrrolidine-2-carbonyl]amino]-6,7-dioxoheptyl]carbamate.

Molecular Properties

• Compound Name: benzyl N-[7-amino-5-[[(2S,4S)-1-[(2R)-3-cyclohexyl-2-[(4-propan-2-ylsulfonylbenzoyl)amino]propanoyl]-4-[5-(2-hydroxypropan-2-yl)triazol-1-yl]pyrrolidine-2-carbonyl]amino]-6,7-dioxoheptyl]carbamate
• PubChem CID: 145422728
• Molecular Formula: C44H60N8O10S
• Molecular Weight: 893.08 g/mol
• Exact Mass: 892.42
• IUPAC Name: benzyl N-[7-amino-5-[[(2S,4S)-1-[(2R)-3-cyclohexyl-2-[(4-propan-2-ylsulfonylbenzoyl)amino]propanoyl]-4-[5-(2-hydroxypropan-2-yl)triazol-1-yl]pyrrolidine-2-carbonyl]amino]-6,7-dioxoheptyl]carbamate
• SMILES: CC(C)S(=O)(=O)c1ccc(C(=O)N[C@H](CC2CCCCC2)C(=O)N2C[C@@H](n3nncc3C(C)(C)O)C[C@H]2C(=O)NC(CCCCNC(=O)OCc2ccccc2)C(=O)C(N)=O)cc1
• InChI: InChI=1S/C44H60N8O10S/c1-28(2)63(60,61)33-20-18-31(19-21-33)40(55)49-35(23-29-13-7-5-8-14-29)42(57)51-26-32(52-37(25-47-50-52)44(3,4)59)24-36(51)41(56)48-34(38(53)39(45)54)17-11-12-22-46-43(58)62-27-30-15-9-6-10-16-30/h6,9-10,15-16,18-21,25,28-29,32,34-36,59H,5,7-8,11-14,17,22-24,26-27H2,1-4H3,(H2,45,54)(H,46,58)(H,48,56)(H,49,55)/t32-,34?,35+,36-/m0/s1
• InChIKey: FGRUSCBYZNPTNH-MQCZTOFMSA-N
• XLogP: 3.23
• TPSA: 262.08 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 13
• Rotatable Bonds: 20
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	893.08
LogP ≤ 5	3.23
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of benzyl N-[7-amino-5-[[(2S,4S)-1-[(2R)-3-cyclohexyl-2-[(4-propan-2-ylsulfonylbenzoyl)amino]propanoyl]-4-[5-(2-hydroxypropan-2-yl)triazol-1-yl]pyrrolidine-2-carbonyl]amino]-6,7-dioxoheptyl]carbamate?

The IUPAC name of benzyl N-[7-amino-5-[[(2S,4S)-1-[(2R)-3-cyclohexyl-2-[(4-propan-2-ylsulfonylbenzoyl)amino]propanoyl]-4-[5-(2-hydroxypropan-2-yl)triazol-1-yl]pyrrolidine-2-carbonyl]amino]-6,7-dioxoheptyl]carbamate (CID 145422728) is benzyl N-[7-amino-5-[[(2S,4S)-1-[(2R)-3-cyclohexyl-2-[(4-propan-2-ylsulfonylbenzoyl)amino]propanoyl]-4-[5-(2-hydroxypropan-2-yl)triazol-1-yl]pyrrolidine-2-carbonyl]amino]-6,7-dioxoheptyl]carbamate.

What is the SMILES notation for benzyl N-[7-amino-5-[[(2S,4S)-1-[(2R)-3-cyclohexyl-2-[(4-propan-2-ylsulfonylbenzoyl)amino]propanoyl]-4-[5-(2-hydroxypropan-2-yl)triazol-1-yl]pyrrolidine-2-carbonyl]amino]-6,7-dioxoheptyl]carbamate?

The canonical SMILES for benzyl N-[7-amino-5-[[(2S,4S)-1-[(2R)-3-cyclohexyl-2-[(4-propan-2-ylsulfonylbenzoyl)amino]propanoyl]-4-[5-(2-hydroxypropan-2-yl)triazol-1-yl]pyrrolidine-2-carbonyl]amino]-6,7-dioxoheptyl]carbamate is CC(C)S(=O)(=O)c1ccc(C(=O)N[C@H](CC2CCCCC2)C(=O)N2C[C@@H](n3nncc3C(C)(C)O)C[C@H]2C(=O)NC(CCCCNC(=O)OCc2ccccc2)C(=O)C(N)=O)cc1.

What is the InChIKey of benzyl N-[7-amino-5-[[(2S,4S)-1-[(2R)-3-cyclohexyl-2-[(4-propan-2-ylsulfonylbenzoyl)amino]propanoyl]-4-[5-(2-hydroxypropan-2-yl)triazol-1-yl]pyrrolidine-2-carbonyl]amino]-6,7-dioxoheptyl]carbamate?

The InChIKey is FGRUSCBYZNPTNH-MQCZTOFMSA-N. The full InChI is InChI=1S/C44H60N8O10S/c1-28(2)63(60,61)33-20-18-31(19-21-33)40(55)49-35(23-29-13-7-5-8-14-29)42(57)51-26-32(52-37(25-47-50-52)44(3,4)59)24-36(51)41(56)48-34(38(53)39(45)54)17-11-12-22-46-43(58)62-27-30-15-9-6-10-16-30/h6,9-10,15-16,18-21,25,28-29,32,34-36,59H,5,7-8,11-14,17,22-24,26-27H2,1-4H3,(H2,45,54)(H,46,58)(H,48,56)(H,49,55)/t32-,34?,35+,36-/m0/s1.

What are the key properties of benzyl N-[7-amino-5-[[(2S,4S)-1-[(2R)-3-cyclohexyl-2-[(4-propan-2-ylsulfonylbenzoyl)amino]propanoyl]-4-[5-(2-hydroxypropan-2-yl)triazol-1-yl]pyrrolidine-2-carbonyl]amino]-6,7-dioxoheptyl]carbamate?

benzyl N-[7-amino-5-[[(2S,4S)-1-[(2R)-3-cyclohexyl-2-[(4-propan-2-ylsulfonylbenzoyl)amino]propanoyl]-4-[5-(2-hydroxypropan-2-yl)triazol-1-yl]pyrrolidine-2-carbonyl]amino]-6,7-dioxoheptyl]carbamate has a molecular weight of 893.08 g/mol, XLogP of 3.23, 20 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl N-[7-amino-5-[[(2S,4S)-1-[(2R)-3-cyclohexyl-2-[(4-propan-2-ylsulfonylbenzoyl)amino]propanoyl]-4-[5-(2-hydroxypropan-2-yl)triazol-1-yl]pyrrolidine-2-carbonyl]amino]-6,7-dioxoheptyl]carbamate is sourced from PubChem (CID 145422728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).