2-cyanoethyl N-[(2S)-1-[[(2S,3R)-4-(cyclopropylamino)-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]amino]-3-heptan-4-ylsulfonyl-1-oxopropan-2-yl]carbamate

C27H40F2N4O6S — CID 10121169

About 2-cyanoethyl N-[(2S)-1-[[(2S,3R)-4-(cyclopropylamino)-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]amino]-3-heptan-4-ylsulfonyl-1-oxopropan-2-yl]carbamate

2-cyanoethyl N-[(2S)-1-[[(2S,3R)-4-(cyclopropylamino)-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]amino]-3-heptan-4-ylsulfonyl-1-oxopropan-2-yl]carbamate (PubChem CID 10121169) has the molecular formula C27H40F2N4O6S and a molecular weight of 586.70 g/mol. Its IUPAC name is 2-cyanoethyl N-[(2S)-1-[[(2S,3R)-4-(cyclopropylamino)-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]amino]-3-heptan-4-ylsulfonyl-1-oxopropan-2-yl]carbamate.

Molecular Properties

• Compound Name: 2-cyanoethyl N-[(2S)-1-[[(2S,3R)-4-(cyclopropylamino)-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]amino]-3-heptan-4-ylsulfonyl-1-oxopropan-2-yl]carbamate
• PubChem CID: 10121169
• Molecular Formula: C27H40F2N4O6S
• Molecular Weight: 586.70 g/mol
• Exact Mass: 586.26
• IUPAC Name: 2-cyanoethyl N-[(2S)-1-[[(2S,3R)-4-(cyclopropylamino)-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]amino]-3-heptan-4-ylsulfonyl-1-oxopropan-2-yl]carbamate
• SMILES: CCCC(CCC)S(=O)(=O)C[C@@H](NC(=O)OCCC#N)C(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNC1CC1
• InChI: InChI=1S/C27H40F2N4O6S/c1-3-6-22(7-4-2)40(37,38)17-24(33-27(36)39-11-5-10-30)26(35)32-23(25(34)16-31-21-8-9-21)14-18-12-19(28)15-20(29)13-18/h12-13,15,21-25,31,34H,3-9,11,14,16-17H2,1-2H3,(H,32,35)(H,33,36)/t23-,24+,25+/m0/s1
• InChIKey: RHNDMIZNGHINPC-ISJGIBHGSA-N
• XLogP: 2.50
• TPSA: 157.62 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 18
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	586.70
LogP ≤ 5	2.50
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-cyanoethyl N-[(2S)-1-[[(2S,3R)-4-(cyclopropylamino)-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]amino]-3-heptan-4-ylsulfonyl-1-oxopropan-2-yl]carbamate?

The IUPAC name of 2-cyanoethyl N-[(2S)-1-[[(2S,3R)-4-(cyclopropylamino)-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]amino]-3-heptan-4-ylsulfonyl-1-oxopropan-2-yl]carbamate (CID 10121169) is 2-cyanoethyl N-[(2S)-1-[[(2S,3R)-4-(cyclopropylamino)-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]amino]-3-heptan-4-ylsulfonyl-1-oxopropan-2-yl]carbamate.

What is the SMILES notation for 2-cyanoethyl N-[(2S)-1-[[(2S,3R)-4-(cyclopropylamino)-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]amino]-3-heptan-4-ylsulfonyl-1-oxopropan-2-yl]carbamate?

The canonical SMILES for 2-cyanoethyl N-[(2S)-1-[[(2S,3R)-4-(cyclopropylamino)-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]amino]-3-heptan-4-ylsulfonyl-1-oxopropan-2-yl]carbamate is CCCC(CCC)S(=O)(=O)C[C@@H](NC(=O)OCCC#N)C(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNC1CC1.

What is the InChIKey of 2-cyanoethyl N-[(2S)-1-[[(2S,3R)-4-(cyclopropylamino)-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]amino]-3-heptan-4-ylsulfonyl-1-oxopropan-2-yl]carbamate?

The InChIKey is RHNDMIZNGHINPC-ISJGIBHGSA-N. The full InChI is InChI=1S/C27H40F2N4O6S/c1-3-6-22(7-4-2)40(37,38)17-24(33-27(36)39-11-5-10-30)26(35)32-23(25(34)16-31-21-8-9-21)14-18-12-19(28)15-20(29)13-18/h12-13,15,21-25,31,34H,3-9,11,14,16-17H2,1-2H3,(H,32,35)(H,33,36)/t23-,24+,25+/m0/s1.

What are the key properties of 2-cyanoethyl N-[(2S)-1-[[(2S,3R)-4-(cyclopropylamino)-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]amino]-3-heptan-4-ylsulfonyl-1-oxopropan-2-yl]carbamate?

2-cyanoethyl N-[(2S)-1-[[(2S,3R)-4-(cyclopropylamino)-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]amino]-3-heptan-4-ylsulfonyl-1-oxopropan-2-yl]carbamate has a molecular weight of 586.70 g/mol, XLogP of 2.50, 18 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-cyanoethyl N-[(2S)-1-[[(2S,3R)-4-(cyclopropylamino)-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]amino]-3-heptan-4-ylsulfonyl-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 10121169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).