tert-butyl N-[1-[(2S)-3-cyclohexyl-1-[[(2S,3S)-4-(cyclopropylamino)-3-hydroxy-4-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-3-sulfanylbutan-2-yl]amino]-1-oxopropan-2-yl]-2-oxo-3-pyridinyl]carbamate

C30H45N5O7S — CID 155817618

About tert-butyl N-[1-[(2S)-3-cyclohexyl-1-[[(2S,3S)-4-(cyclopropylamino)-3-hydroxy-4-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-3-sulfanylbutan-2-yl]amino]-1-oxopropan-2-yl]-2-oxo-3-pyridinyl]carbamate

tert-butyl N-[1-[(2S)-3-cyclohexyl-1-[[(2S,3S)-4-(cyclopropylamino)-3-hydroxy-4-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-3-sulfanylbutan-2-yl]amino]-1-oxopropan-2-yl]-2-oxo-3-pyridinyl]carbamate (PubChem CID 155817618) has the molecular formula C30H45N5O7S and a molecular weight of 619.79 g/mol. Its IUPAC name is tert-butyl N-[1-[(2S)-3-cyclohexyl-1-[[(2S,3S)-4-(cyclopropylamino)-3-hydroxy-4-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-3-sulfanylbutan-2-yl]amino]-1-oxopropan-2-yl]-2-oxo-3-pyridinyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[1-[(2S)-3-cyclohexyl-1-[[(2S,3S)-4-(cyclopropylamino)-3-hydroxy-4-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-3-sulfanylbutan-2-yl]amino]-1-oxopropan-2-yl]-2-oxo-3-pyridinyl]carbamate
• PubChem CID: 155817618
• Molecular Formula: C30H45N5O7S
• Molecular Weight: 619.79 g/mol
• Exact Mass: 619.30
• IUPAC Name: tert-butyl N-[1-[(2S)-3-cyclohexyl-1-[[(2S,3S)-4-(cyclopropylamino)-3-hydroxy-4-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-3-sulfanylbutan-2-yl]amino]-1-oxopropan-2-yl]-2-oxo-3-pyridinyl]carbamate
• SMILES: CC(C)(C)OC(=O)Nc1cccn([C@@H](CC2CCCCC2)C(=O)N[C@@H](C[C@@H]2CCNC2=O)[C@](O)(S)C(=O)NC2CC2)c1=O
• InChI: InChI=1S/C30H45N5O7S/c1-29(2,3)42-28(40)33-21-10-7-15-35(26(21)38)22(16-18-8-5-4-6-9-18)25(37)34-23(17-19-13-14-31-24(19)36)30(41,43)27(39)32-20-11-12-20/h7,10,15,18-20,22-23,41,43H,4-6,8-9,11-14,16-17H2,1-3H3,(H,31,36)(H,32,39)(H,33,40)(H,34,37)/t19-,22-,23-,30-/m0/s1
• InChIKey: CCUMHSQUVBXSAJ-POGDGUJRSA-N
• XLogP: 2.61
• TPSA: 167.86 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	619.79
LogP ≤ 5	2.61
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[(2S)-3-cyclohexyl-1-[[(2S,3S)-4-(cyclopropylamino)-3-hydroxy-4-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-3-sulfanylbutan-2-yl]amino]-1-oxopropan-2-yl]-2-oxo-3-pyridinyl]carbamate?

The IUPAC name of tert-butyl N-[1-[(2S)-3-cyclohexyl-1-[[(2S,3S)-4-(cyclopropylamino)-3-hydroxy-4-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-3-sulfanylbutan-2-yl]amino]-1-oxopropan-2-yl]-2-oxo-3-pyridinyl]carbamate (CID 155817618) is tert-butyl N-[1-[(2S)-3-cyclohexyl-1-[[(2S,3S)-4-(cyclopropylamino)-3-hydroxy-4-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-3-sulfanylbutan-2-yl]amino]-1-oxopropan-2-yl]-2-oxo-3-pyridinyl]carbamate.

What is the SMILES notation for tert-butyl N-[1-[(2S)-3-cyclohexyl-1-[[(2S,3S)-4-(cyclopropylamino)-3-hydroxy-4-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-3-sulfanylbutan-2-yl]amino]-1-oxopropan-2-yl]-2-oxo-3-pyridinyl]carbamate?

The canonical SMILES for tert-butyl N-[1-[(2S)-3-cyclohexyl-1-[[(2S,3S)-4-(cyclopropylamino)-3-hydroxy-4-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-3-sulfanylbutan-2-yl]amino]-1-oxopropan-2-yl]-2-oxo-3-pyridinyl]carbamate is CC(C)(C)OC(=O)Nc1cccn([C@@H](CC2CCCCC2)C(=O)N[C@@H](C[C@@H]2CCNC2=O)[C@](O)(S)C(=O)NC2CC2)c1=O.

What is the InChIKey of tert-butyl N-[1-[(2S)-3-cyclohexyl-1-[[(2S,3S)-4-(cyclopropylamino)-3-hydroxy-4-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-3-sulfanylbutan-2-yl]amino]-1-oxopropan-2-yl]-2-oxo-3-pyridinyl]carbamate?

The InChIKey is CCUMHSQUVBXSAJ-POGDGUJRSA-N. The full InChI is InChI=1S/C30H45N5O7S/c1-29(2,3)42-28(40)33-21-10-7-15-35(26(21)38)22(16-18-8-5-4-6-9-18)25(37)34-23(17-19-13-14-31-24(19)36)30(41,43)27(39)32-20-11-12-20/h7,10,15,18-20,22-23,41,43H,4-6,8-9,11-14,16-17H2,1-3H3,(H,31,36)(H,32,39)(H,33,40)(H,34,37)/t19-,22-,23-,30-/m0/s1.

What are the key properties of tert-butyl N-[1-[(2S)-3-cyclohexyl-1-[[(2S,3S)-4-(cyclopropylamino)-3-hydroxy-4-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-3-sulfanylbutan-2-yl]amino]-1-oxopropan-2-yl]-2-oxo-3-pyridinyl]carbamate?

tert-butyl N-[1-[(2S)-3-cyclohexyl-1-[[(2S,3S)-4-(cyclopropylamino)-3-hydroxy-4-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-3-sulfanylbutan-2-yl]amino]-1-oxopropan-2-yl]-2-oxo-3-pyridinyl]carbamate has a molecular weight of 619.79 g/mol, XLogP of 2.61, 11 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[1-[(2S)-3-cyclohexyl-1-[[(2S,3S)-4-(cyclopropylamino)-3-hydroxy-4-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-3-sulfanylbutan-2-yl]amino]-1-oxopropan-2-yl]-2-oxo-3-pyridinyl]carbamate is sourced from PubChem (CID 155817618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).