(2S)-N-[1-[[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]amino]-3-heptan-4-ylsulfinyl-1-oxopropan-2-yl]-5-oxopyrrolidine-2-carboxamide

C34H48F2N4O5S — CID 71154749

About (2S)-N-[1-[[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]amino]-3-heptan-4-ylsulfinyl-1-oxopropan-2-yl]-5-oxopyrrolidine-2-carboxamide

(2S)-N-[1-[[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]amino]-3-heptan-4-ylsulfinyl-1-oxopropan-2-yl]-5-oxopyrrolidine-2-carboxamide (PubChem CID 71154749) has the molecular formula C34H48F2N4O5S and a molecular weight of 662.84 g/mol. Its IUPAC name is (2S)-N-[1-[[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]amino]-3-heptan-4-ylsulfinyl-1-oxopropan-2-yl]-5-oxopyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S)-N-[1-[[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]amino]-3-heptan-4-ylsulfinyl-1-oxopropan-2-yl]-5-oxopyrrolidine-2-carboxamide
• PubChem CID: 71154749
• Molecular Formula: C34H48F2N4O5S
• Molecular Weight: 662.84 g/mol
• Exact Mass: 662.33
• IUPAC Name: (2S)-N-[1-[[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]amino]-3-heptan-4-ylsulfinyl-1-oxopropan-2-yl]-5-oxopyrrolidine-2-carboxamide
• SMILES: CCCC(CCC)S(=O)CC(NC(=O)[C@@H]1CCC(=O)N1)C(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNCc1cccc(CC)c1
• InChI: InChI=1S/C34H48F2N4O5S/c1-4-8-27(9-5-2)46(45)21-30(40-33(43)28-12-13-32(42)38-28)34(44)39-29(17-24-15-25(35)18-26(36)16-24)31(41)20-37-19-23-11-7-10-22(6-3)14-23/h7,10-11,14-16,18,27-31,37,41H,4-6,8-9,12-13,17,19-21H2,1-3H3,(H,38,42)(H,39,44)(H,40,43)/t28-,29-,30?,31+,46?/m0/s1
• InChIKey: HBMSYDGRABZCLG-KRWAULQRSA-N
• XLogP: 3.19
• TPSA: 136.63 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 6
• Rotatable Bonds: 19
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	662.84
LogP ≤ 5	3.19
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[1-[[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]amino]-3-heptan-4-ylsulfinyl-1-oxopropan-2-yl]-5-oxopyrrolidine-2-carboxamide?

The IUPAC name of (2S)-N-[1-[[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]amino]-3-heptan-4-ylsulfinyl-1-oxopropan-2-yl]-5-oxopyrrolidine-2-carboxamide (CID 71154749) is (2S)-N-[1-[[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]amino]-3-heptan-4-ylsulfinyl-1-oxopropan-2-yl]-5-oxopyrrolidine-2-carboxamide.

What is the SMILES notation for (2S)-N-[1-[[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]amino]-3-heptan-4-ylsulfinyl-1-oxopropan-2-yl]-5-oxopyrrolidine-2-carboxamide?

The canonical SMILES for (2S)-N-[1-[[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]amino]-3-heptan-4-ylsulfinyl-1-oxopropan-2-yl]-5-oxopyrrolidine-2-carboxamide is CCCC(CCC)S(=O)CC(NC(=O)[C@@H]1CCC(=O)N1)C(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNCc1cccc(CC)c1.

What is the InChIKey of (2S)-N-[1-[[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]amino]-3-heptan-4-ylsulfinyl-1-oxopropan-2-yl]-5-oxopyrrolidine-2-carboxamide?

The InChIKey is HBMSYDGRABZCLG-KRWAULQRSA-N. The full InChI is InChI=1S/C34H48F2N4O5S/c1-4-8-27(9-5-2)46(45)21-30(40-33(43)28-12-13-32(42)38-28)34(44)39-29(17-24-15-25(35)18-26(36)16-24)31(41)20-37-19-23-11-7-10-22(6-3)14-23/h7,10-11,14-16,18,27-31,37,41H,4-6,8-9,12-13,17,19-21H2,1-3H3,(H,38,42)(H,39,44)(H,40,43)/t28-,29-,30?,31+,46?/m0/s1.

What are the key properties of (2S)-N-[1-[[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]amino]-3-heptan-4-ylsulfinyl-1-oxopropan-2-yl]-5-oxopyrrolidine-2-carboxamide?

(2S)-N-[1-[[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]amino]-3-heptan-4-ylsulfinyl-1-oxopropan-2-yl]-5-oxopyrrolidine-2-carboxamide has a molecular weight of 662.84 g/mol, XLogP of 3.19, 19 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[1-[[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]amino]-3-heptan-4-ylsulfinyl-1-oxopropan-2-yl]-5-oxopyrrolidine-2-carboxamide is sourced from PubChem (CID 71154749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).