(3,5-difluorophenyl)methyl N-[(3S)-1-[(2S)-1-[[(2S,3S)-4-(cyclopropylamino)-3-hydroxy-4-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-3-sulfanylbutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-6-oxopiperidin-3-yl]carbamate

C30H41F2N5O7S — CID 167530906

About (3,5-difluorophenyl)methyl N-[(3S)-1-[(2S)-1-[[(2S,3S)-4-(cyclopropylamino)-3-hydroxy-4-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-3-sulfanylbutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-6-oxopiperidin-3-yl]carbamate

(3,5-difluorophenyl)methyl N-[(3S)-1-[(2S)-1-[[(2S,3S)-4-(cyclopropylamino)-3-hydroxy-4-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-3-sulfanylbutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-6-oxopiperidin-3-yl]carbamate (PubChem CID 167530906) has the molecular formula C30H41F2N5O7S and a molecular weight of 653.75 g/mol. Its IUPAC name is (3,5-difluorophenyl)methyl N-[(3S)-1-[(2S)-1-[[(2S,3S)-4-(cyclopropylamino)-3-hydroxy-4-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-3-sulfanylbutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-6-oxopiperidin-3-yl]carbamate.

Molecular Properties

• Compound Name: (3,5-difluorophenyl)methyl N-[(3S)-1-[(2S)-1-[[(2S,3S)-4-(cyclopropylamino)-3-hydroxy-4-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-3-sulfanylbutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-6-oxopiperidin-3-yl]carbamate
• PubChem CID: 167530906
• Molecular Formula: C30H41F2N5O7S
• Molecular Weight: 653.75 g/mol
• Exact Mass: 653.27
• IUPAC Name: (3,5-difluorophenyl)methyl N-[(3S)-1-[(2S)-1-[[(2S,3S)-4-(cyclopropylamino)-3-hydroxy-4-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-3-sulfanylbutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-6-oxopiperidin-3-yl]carbamate
• SMILES: CC(C)C[C@@H](C(=O)N[C@@H](C[C@@H]1CCNC1=O)[C@](O)(S)C(=O)NC1CC1)N1C[C@@H](NC(=O)OCc2cc(F)cc(F)c2)CCC1=O
• InChI: InChI=1S/C30H41F2N5O7S/c1-16(2)9-23(27(40)36-24(12-18-7-8-33-26(18)39)30(43,45)28(41)34-21-3-4-21)37-14-22(5-6-25(37)38)35-29(42)44-15-17-10-19(31)13-20(32)11-17/h10-11,13,16,18,21-24,43,45H,3-9,12,14-15H2,1-2H3,(H,33,39)(H,34,41)(H,35,42)(H,36,40)/t18-,22-,23-,24-,30-/m0/s1
• InChIKey: VGJHFUBRIDPZFE-KUGOJNSCSA-N
• XLogP: 1.50
• TPSA: 166.17 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	653.75
LogP ≤ 5	1.50
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	8

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 (3,5-difluorophenyl)methyl N-[(3S)-1-[(2S)-1-[[(2S,3S)-4-(cyclopropylamino)-3-hydroxy-4-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-3-sulfanylbutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-6-oxopiperidin-3-yl]carbamate?

The IUPAC name of (3,5-difluorophenyl)methyl N-[(3S)-1-[(2S)-1-[[(2S,3S)-4-(cyclopropylamino)-3-hydroxy-4-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-3-sulfanylbutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-6-oxopiperidin-3-yl]carbamate (CID 167530906) is (3,5-difluorophenyl)methyl N-[(3S)-1-[(2S)-1-[[(2S,3S)-4-(cyclopropylamino)-3-hydroxy-4-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-3-sulfanylbutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-6-oxopiperidin-3-yl]carbamate.

What is the SMILES notation for (3,5-difluorophenyl)methyl N-[(3S)-1-[(2S)-1-[[(2S,3S)-4-(cyclopropylamino)-3-hydroxy-4-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-3-sulfanylbutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-6-oxopiperidin-3-yl]carbamate?

The canonical SMILES for (3,5-difluorophenyl)methyl N-[(3S)-1-[(2S)-1-[[(2S,3S)-4-(cyclopropylamino)-3-hydroxy-4-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-3-sulfanylbutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-6-oxopiperidin-3-yl]carbamate is CC(C)C[C@@H](C(=O)N[C@@H](C[C@@H]1CCNC1=O)[C@](O)(S)C(=O)NC1CC1)N1C[C@@H](NC(=O)OCc2cc(F)cc(F)c2)CCC1=O.

What is the InChIKey of (3,5-difluorophenyl)methyl N-[(3S)-1-[(2S)-1-[[(2S,3S)-4-(cyclopropylamino)-3-hydroxy-4-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-3-sulfanylbutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-6-oxopiperidin-3-yl]carbamate?

The InChIKey is VGJHFUBRIDPZFE-KUGOJNSCSA-N. The full InChI is InChI=1S/C30H41F2N5O7S/c1-16(2)9-23(27(40)36-24(12-18-7-8-33-26(18)39)30(43,45)28(41)34-21-3-4-21)37-14-22(5-6-25(37)38)35-29(42)44-15-17-10-19(31)13-20(32)11-17/h10-11,13,16,18,21-24,43,45H,3-9,12,14-15H2,1-2H3,(H,33,39)(H,34,41)(H,35,42)(H,36,40)/t18-,22-,23-,24-,30-/m0/s1.

What are the key properties of (3,5-difluorophenyl)methyl N-[(3S)-1-[(2S)-1-[[(2S,3S)-4-(cyclopropylamino)-3-hydroxy-4-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-3-sulfanylbutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-6-oxopiperidin-3-yl]carbamate?

(3,5-difluorophenyl)methyl N-[(3S)-1-[(2S)-1-[[(2S,3S)-4-(cyclopropylamino)-3-hydroxy-4-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-3-sulfanylbutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-6-oxopiperidin-3-yl]carbamate has a molecular weight of 653.75 g/mol, XLogP of 1.50, 13 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3,5-difluorophenyl)methyl N-[(3S)-1-[(2S)-1-[[(2S,3S)-4-(cyclopropylamino)-3-hydroxy-4-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-3-sulfanylbutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-6-oxopiperidin-3-yl]carbamate is sourced from PubChem (CID 167530906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).