(2S)-N-[(2S)-4,4-difluoro-1-oxo-1-(4-phenylbutan-2-ylamino)butan-2-yl]-1-[(2S)-2-[[[[(2S)-3,3-dimethyl-1-[methyl(methylsulfonyl)amino]butan-2-yl]amino]-hydroxymethyl]amino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide

C34H58F2N6O6S — CID 143012301

About (2S)-N-[(2S)-4,4-difluoro-1-oxo-1-(4-phenylbutan-2-ylamino)butan-2-yl]-1-[(2S)-2-[[[[(2S)-3,3-dimethyl-1-[methyl(methylsulfonyl)amino]butan-2-yl]amino]-hydroxymethyl]amino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide

(2S)-N-[(2S)-4,4-difluoro-1-oxo-1-(4-phenylbutan-2-ylamino)butan-2-yl]-1-[(2S)-2-[[[[(2S)-3,3-dimethyl-1-[methyl(methylsulfonyl)amino]butan-2-yl]amino]-hydroxymethyl]amino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide (PubChem CID 143012301) has the molecular formula C34H58F2N6O6S and a molecular weight of 716.94 g/mol. Its IUPAC name is (2S)-N-[(2S)-4,4-difluoro-1-oxo-1-(4-phenylbutan-2-ylamino)butan-2-yl]-1-[(2S)-2-[[[[(2S)-3,3-dimethyl-1-[methyl(methylsulfonyl)amino]butan-2-yl]amino]-hydroxymethyl]amino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S)-N-[(2S)-4,4-difluoro-1-oxo-1-(4-phenylbutan-2-ylamino)butan-2-yl]-1-[(2S)-2-[[[[(2S)-3,3-dimethyl-1-[methyl(methylsulfonyl)amino]butan-2-yl]amino]-hydroxymethyl]amino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide
• PubChem CID: 143012301
• Molecular Formula: C34H58F2N6O6S
• Molecular Weight: 716.94 g/mol
• Exact Mass: 716.41
• IUPAC Name: (2S)-N-[(2S)-4,4-difluoro-1-oxo-1-(4-phenylbutan-2-ylamino)butan-2-yl]-1-[(2S)-2-[[[[(2S)-3,3-dimethyl-1-[methyl(methylsulfonyl)amino]butan-2-yl]amino]-hydroxymethyl]amino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide
• SMILES: CC(CCc1ccccc1)NC(=O)[C@H](CC(F)F)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(O)N[C@H](CN(C)S(C)(=O)=O)C(C)(C)C)C(C)(C)C
• InChI: InChI=1S/C34H58F2N6O6S/c1-22(17-18-23-14-11-10-12-15-23)37-29(43)24(20-27(35)36)38-30(44)25-16-13-19-42(25)31(45)28(34(5,6)7)40-32(46)39-26(33(2,3)4)21-41(8)49(9,47)48/h10-12,14-15,22,24-28,32,39-40,46H,13,16-21H2,1-9H3,(H,37,43)(H,38,44)/t22?,24-,25-,26+,28+,32?/m0/s1
• InChIKey: VBGBGLQRFFIVTO-QFPGLPPXSA-N
• XLogP: 2.43
• TPSA: 160.18 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 17
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	716.94
LogP ≤ 5	2.43
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2S)-4,4-difluoro-1-oxo-1-(4-phenylbutan-2-ylamino)butan-2-yl]-1-[(2S)-2-[[[[(2S)-3,3-dimethyl-1-[methyl(methylsulfonyl)amino]butan-2-yl]amino]-hydroxymethyl]amino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S)-N-[(2S)-4,4-difluoro-1-oxo-1-(4-phenylbutan-2-ylamino)butan-2-yl]-1-[(2S)-2-[[[[(2S)-3,3-dimethyl-1-[methyl(methylsulfonyl)amino]butan-2-yl]amino]-hydroxymethyl]amino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide (CID 143012301) is (2S)-N-[(2S)-4,4-difluoro-1-oxo-1-(4-phenylbutan-2-ylamino)butan-2-yl]-1-[(2S)-2-[[[[(2S)-3,3-dimethyl-1-[methyl(methylsulfonyl)amino]butan-2-yl]amino]-hydroxymethyl]amino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S)-N-[(2S)-4,4-difluoro-1-oxo-1-(4-phenylbutan-2-ylamino)butan-2-yl]-1-[(2S)-2-[[[[(2S)-3,3-dimethyl-1-[methyl(methylsulfonyl)amino]butan-2-yl]amino]-hydroxymethyl]amino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2S)-N-[(2S)-4,4-difluoro-1-oxo-1-(4-phenylbutan-2-ylamino)butan-2-yl]-1-[(2S)-2-[[[[(2S)-3,3-dimethyl-1-[methyl(methylsulfonyl)amino]butan-2-yl]amino]-hydroxymethyl]amino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide is CC(CCc1ccccc1)NC(=O)[C@H](CC(F)F)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(O)N[C@H](CN(C)S(C)(=O)=O)C(C)(C)C)C(C)(C)C.

What is the InChIKey of (2S)-N-[(2S)-4,4-difluoro-1-oxo-1-(4-phenylbutan-2-ylamino)butan-2-yl]-1-[(2S)-2-[[[[(2S)-3,3-dimethyl-1-[methyl(methylsulfonyl)amino]butan-2-yl]amino]-hydroxymethyl]amino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide?

The InChIKey is VBGBGLQRFFIVTO-QFPGLPPXSA-N. The full InChI is InChI=1S/C34H58F2N6O6S/c1-22(17-18-23-14-11-10-12-15-23)37-29(43)24(20-27(35)36)38-30(44)25-16-13-19-42(25)31(45)28(34(5,6)7)40-32(46)39-26(33(2,3)4)21-41(8)49(9,47)48/h10-12,14-15,22,24-28,32,39-40,46H,13,16-21H2,1-9H3,(H,37,43)(H,38,44)/t22?,24-,25-,26+,28+,32?/m0/s1.

What are the key properties of (2S)-N-[(2S)-4,4-difluoro-1-oxo-1-(4-phenylbutan-2-ylamino)butan-2-yl]-1-[(2S)-2-[[[[(2S)-3,3-dimethyl-1-[methyl(methylsulfonyl)amino]butan-2-yl]amino]-hydroxymethyl]amino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide?

(2S)-N-[(2S)-4,4-difluoro-1-oxo-1-(4-phenylbutan-2-ylamino)butan-2-yl]-1-[(2S)-2-[[[[(2S)-3,3-dimethyl-1-[methyl(methylsulfonyl)amino]butan-2-yl]amino]-hydroxymethyl]amino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide has a molecular weight of 716.94 g/mol, XLogP of 2.43, 17 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[(2S)-4,4-difluoro-1-oxo-1-(4-phenylbutan-2-ylamino)butan-2-yl]-1-[(2S)-2-[[[[(2S)-3,3-dimethyl-1-[methyl(methylsulfonyl)amino]butan-2-yl]amino]-hydroxymethyl]amino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 143012301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).