benzyl (3S)-2-[[(2S)-1-[(2S,3R)-2-[[3-amino-1-(3-cyclobutylpropylsulfanyl)-2,3-dioxopropyl]carbamoyl]-3-tert-butylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-3-methylpentanoate

C39H61N5O7S — CID 143102023

About benzyl (3S)-2-[[(2S)-1-[(2S,3R)-2-[[3-amino-1-(3-cyclobutylpropylsulfanyl)-2,3-dioxopropyl]carbamoyl]-3-tert-butylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-3-methylpentanoate

benzyl (3S)-2-[[(2S)-1-[(2S,3R)-2-[[3-amino-1-(3-cyclobutylpropylsulfanyl)-2,3-dioxopropyl]carbamoyl]-3-tert-butylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-3-methylpentanoate (PubChem CID 143102023) has the molecular formula C39H61N5O7S and a molecular weight of 744.01 g/mol. Its IUPAC name is benzyl (3S)-2-[[(2S)-1-[(2S,3R)-2-[[3-amino-1-(3-cyclobutylpropylsulfanyl)-2,3-dioxopropyl]carbamoyl]-3-tert-butylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-3-methylpentanoate.

Molecular Properties

• Compound Name: benzyl (3S)-2-[[(2S)-1-[(2S,3R)-2-[[3-amino-1-(3-cyclobutylpropylsulfanyl)-2,3-dioxopropyl]carbamoyl]-3-tert-butylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-3-methylpentanoate
• PubChem CID: 143102023
• Molecular Formula: C39H61N5O7S
• Molecular Weight: 744.01 g/mol
• Exact Mass: 743.43
• IUPAC Name: benzyl (3S)-2-[[(2S)-1-[(2S,3R)-2-[[3-amino-1-(3-cyclobutylpropylsulfanyl)-2,3-dioxopropyl]carbamoyl]-3-tert-butylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-3-methylpentanoate
• SMILES: CC[C@H](C)C(NC(=O)N[C@H](C(=O)N1CC[C@H](C(C)(C)C)[C@H]1C(=O)NC(SCCCC1CCC1)C(=O)C(N)=O)C(C)(C)C)C(=O)OCc1ccccc1
• InChI: InChI=1S/C39H61N5O7S/c1-9-24(2)28(36(49)51-23-26-15-11-10-12-16-26)41-37(50)42-31(39(6,7)8)35(48)44-21-20-27(38(3,4)5)29(44)33(47)43-34(30(45)32(40)46)52-22-14-19-25-17-13-18-25/h10-12,15-16,24-25,27-29,31,34H,9,13-14,17-23H2,1-8H3,(H2,40,46)(H,43,47)(H2,41,42,50)/t24-,27-,28?,29-,31+,34?/m0/s1
• InChIKey: OHYBSWQSTNJFHG-MPHYBUPFSA-N
• XLogP: 4.93
• TPSA: 177.00 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 17
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	744.01
LogP ≤ 5	4.93
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': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of benzyl (3S)-2-[[(2S)-1-[(2S,3R)-2-[[3-amino-1-(3-cyclobutylpropylsulfanyl)-2,3-dioxopropyl]carbamoyl]-3-tert-butylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-3-methylpentanoate?

The IUPAC name of benzyl (3S)-2-[[(2S)-1-[(2S,3R)-2-[[3-amino-1-(3-cyclobutylpropylsulfanyl)-2,3-dioxopropyl]carbamoyl]-3-tert-butylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-3-methylpentanoate (CID 143102023) is benzyl (3S)-2-[[(2S)-1-[(2S,3R)-2-[[3-amino-1-(3-cyclobutylpropylsulfanyl)-2,3-dioxopropyl]carbamoyl]-3-tert-butylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-3-methylpentanoate.

What is the SMILES notation for benzyl (3S)-2-[[(2S)-1-[(2S,3R)-2-[[3-amino-1-(3-cyclobutylpropylsulfanyl)-2,3-dioxopropyl]carbamoyl]-3-tert-butylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-3-methylpentanoate?

The canonical SMILES for benzyl (3S)-2-[[(2S)-1-[(2S,3R)-2-[[3-amino-1-(3-cyclobutylpropylsulfanyl)-2,3-dioxopropyl]carbamoyl]-3-tert-butylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-3-methylpentanoate is CC[C@H](C)C(NC(=O)N[C@H](C(=O)N1CC[C@H](C(C)(C)C)[C@H]1C(=O)NC(SCCCC1CCC1)C(=O)C(N)=O)C(C)(C)C)C(=O)OCc1ccccc1.

What is the InChIKey of benzyl (3S)-2-[[(2S)-1-[(2S,3R)-2-[[3-amino-1-(3-cyclobutylpropylsulfanyl)-2,3-dioxopropyl]carbamoyl]-3-tert-butylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-3-methylpentanoate?

The InChIKey is OHYBSWQSTNJFHG-MPHYBUPFSA-N. The full InChI is InChI=1S/C39H61N5O7S/c1-9-24(2)28(36(49)51-23-26-15-11-10-12-16-26)41-37(50)42-31(39(6,7)8)35(48)44-21-20-27(38(3,4)5)29(44)33(47)43-34(30(45)32(40)46)52-22-14-19-25-17-13-18-25/h10-12,15-16,24-25,27-29,31,34H,9,13-14,17-23H2,1-8H3,(H2,40,46)(H,43,47)(H2,41,42,50)/t24-,27-,28?,29-,31+,34?/m0/s1.

What are the key properties of benzyl (3S)-2-[[(2S)-1-[(2S,3R)-2-[[3-amino-1-(3-cyclobutylpropylsulfanyl)-2,3-dioxopropyl]carbamoyl]-3-tert-butylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-3-methylpentanoate?

benzyl (3S)-2-[[(2S)-1-[(2S,3R)-2-[[3-amino-1-(3-cyclobutylpropylsulfanyl)-2,3-dioxopropyl]carbamoyl]-3-tert-butylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-3-methylpentanoate has a molecular weight of 744.01 g/mol, XLogP of 4.93, 17 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl (3S)-2-[[(2S)-1-[(2S,3R)-2-[[3-amino-1-(3-cyclobutylpropylsulfanyl)-2,3-dioxopropyl]carbamoyl]-3-tert-butylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-3-methylpentanoate is sourced from PubChem (CID 143102023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).