methyl N-[(2S)-1-[[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-[1-(3-ethynylphenyl)cyclopropyl]amino]-3-butylsulfonyl-1-oxopropan-2-yl]carbamate

C30H37F2N3O6S — CID 58998873

About methyl N-[(2S)-1-[[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-[1-(3-ethynylphenyl)cyclopropyl]amino]-3-butylsulfonyl-1-oxopropan-2-yl]carbamate

methyl N-[(2S)-1-[[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-[1-(3-ethynylphenyl)cyclopropyl]amino]-3-butylsulfonyl-1-oxopropan-2-yl]carbamate (PubChem CID 58998873) has the molecular formula C30H37F2N3O6S and a molecular weight of 605.70 g/mol. Its IUPAC name is methyl N-[(2S)-1-[[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-[1-(3-ethynylphenyl)cyclopropyl]amino]-3-butylsulfonyl-1-oxopropan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(2S)-1-[[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-[1-(3-ethynylphenyl)cyclopropyl]amino]-3-butylsulfonyl-1-oxopropan-2-yl]carbamate
• PubChem CID: 58998873
• Molecular Formula: C30H37F2N3O6S
• Molecular Weight: 605.70 g/mol
• Exact Mass: 605.24
• IUPAC Name: methyl N-[(2S)-1-[[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-[1-(3-ethynylphenyl)cyclopropyl]amino]-3-butylsulfonyl-1-oxopropan-2-yl]carbamate
• SMILES: C#Cc1cccc(C2(N(C[C@@H](O)[C@@H](N)Cc3cc(F)cc(F)c3)C(=O)[C@@H](CS(=O)(=O)CCCC)NC(=O)OC)CC2)c1
• InChI: InChI=1S/C30H37F2N3O6S/c1-4-6-12-42(39,40)19-26(34-29(38)41-3)28(37)35(30(10-11-30)22-9-7-8-20(5-2)13-22)18-27(36)25(33)16-21-14-23(31)17-24(32)15-21/h2,7-9,13-15,17,25-27,36H,4,6,10-12,16,18-19,33H2,1,3H3,(H,34,38)/t25-,26+,27+/m0/s1
• InChIKey: ZQUHJNWLEKHHIA-OYUWMTPXSA-N
• XLogP: 2.63
• TPSA: 139.03 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	605.70
LogP ≤ 5	2.63
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S)-1-[[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-[1-(3-ethynylphenyl)cyclopropyl]amino]-3-butylsulfonyl-1-oxopropan-2-yl]carbamate?

The IUPAC name of methyl N-[(2S)-1-[[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-[1-(3-ethynylphenyl)cyclopropyl]amino]-3-butylsulfonyl-1-oxopropan-2-yl]carbamate (CID 58998873) is methyl N-[(2S)-1-[[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-[1-(3-ethynylphenyl)cyclopropyl]amino]-3-butylsulfonyl-1-oxopropan-2-yl]carbamate.

What is the SMILES notation for methyl N-[(2S)-1-[[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-[1-(3-ethynylphenyl)cyclopropyl]amino]-3-butylsulfonyl-1-oxopropan-2-yl]carbamate?

The canonical SMILES for methyl N-[(2S)-1-[[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-[1-(3-ethynylphenyl)cyclopropyl]amino]-3-butylsulfonyl-1-oxopropan-2-yl]carbamate is C#Cc1cccc(C2(N(C[C@@H](O)[C@@H](N)Cc3cc(F)cc(F)c3)C(=O)[C@@H](CS(=O)(=O)CCCC)NC(=O)OC)CC2)c1.

What is the InChIKey of methyl N-[(2S)-1-[[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-[1-(3-ethynylphenyl)cyclopropyl]amino]-3-butylsulfonyl-1-oxopropan-2-yl]carbamate?

The InChIKey is ZQUHJNWLEKHHIA-OYUWMTPXSA-N. The full InChI is InChI=1S/C30H37F2N3O6S/c1-4-6-12-42(39,40)19-26(34-29(38)41-3)28(37)35(30(10-11-30)22-9-7-8-20(5-2)13-22)18-27(36)25(33)16-21-14-23(31)17-24(32)15-21/h2,7-9,13-15,17,25-27,36H,4,6,10-12,16,18-19,33H2,1,3H3,(H,34,38)/t25-,26+,27+/m0/s1.

What are the key properties of methyl N-[(2S)-1-[[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-[1-(3-ethynylphenyl)cyclopropyl]amino]-3-butylsulfonyl-1-oxopropan-2-yl]carbamate?

methyl N-[(2S)-1-[[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-[1-(3-ethynylphenyl)cyclopropyl]amino]-3-butylsulfonyl-1-oxopropan-2-yl]carbamate has a molecular weight of 605.70 g/mol, XLogP of 2.63, 14 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(2S)-1-[[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-[1-(3-ethynylphenyl)cyclopropyl]amino]-3-butylsulfonyl-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 58998873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).