(2R)-2-amino-3-[2-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-[[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]methyl]amino]-2-oxoethyl]sulfanylpropanoic acid

C37H48F2N4O5S — CID 130454175

About (2R)-2-amino-3-[2-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-[[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]methyl]amino]-2-oxoethyl]sulfanylpropanoic acid

(2R)-2-amino-3-[2-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-[[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]methyl]amino]-2-oxoethyl]sulfanylpropanoic acid (PubChem CID 130454175) has the molecular formula C37H48F2N4O5S and a molecular weight of 698.88 g/mol. Its IUPAC name is (2R)-2-amino-3-[2-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-[[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]methyl]amino]-2-oxoethyl]sulfanylpropanoic acid.

Molecular Properties

• Compound Name: (2R)-2-amino-3-[2-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-[[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]methyl]amino]-2-oxoethyl]sulfanylpropanoic acid
• PubChem CID: 130454175
• Molecular Formula: C37H48F2N4O5S
• Molecular Weight: 698.88 g/mol
• Exact Mass: 698.33
• IUPAC Name: (2R)-2-amino-3-[2-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-[[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]methyl]amino]-2-oxoethyl]sulfanylpropanoic acid
• SMILES: CC(C)(C)OC(=O)N1CC[C@H](CN(C(=O)CSC[C@H](N)C(=O)O)[C@@H](c2cc(-c3cc(F)ccc3F)cn2Cc2ccccc2)C(C)(C)C)C1
• InChI: InChI=1S/C37H48F2N4O5S/c1-36(2,3)33(31-16-26(28-17-27(38)12-13-29(28)39)21-42(31)18-24-10-8-7-9-11-24)43(32(44)23-49-22-30(40)34(45)46)20-25-14-15-41(19-25)35(47)48-37(4,5)6/h7-13,16-17,21,25,30,33H,14-15,18-20,22-23,40H2,1-6H3,(H,45,46)/t25-,30-,33-/m0/s1
• InChIKey: JTVQMSXSWAESAW-DYMXRVJRSA-N
• XLogP: 6.80
• TPSA: 118.10 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	698.88
LogP ≤ 5	6.80
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (2R)-2-amino-3-[2-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-[[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]methyl]amino]-2-oxoethyl]sulfanylpropanoic acid?

The IUPAC name of (2R)-2-amino-3-[2-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-[[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]methyl]amino]-2-oxoethyl]sulfanylpropanoic acid (CID 130454175) is (2R)-2-amino-3-[2-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-[[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]methyl]amino]-2-oxoethyl]sulfanylpropanoic acid.

What is the SMILES notation for (2R)-2-amino-3-[2-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-[[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]methyl]amino]-2-oxoethyl]sulfanylpropanoic acid?

The canonical SMILES for (2R)-2-amino-3-[2-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-[[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]methyl]amino]-2-oxoethyl]sulfanylpropanoic acid is CC(C)(C)OC(=O)N1CC[C@H](CN(C(=O)CSC[C@H](N)C(=O)O)[C@@H](c2cc(-c3cc(F)ccc3F)cn2Cc2ccccc2)C(C)(C)C)C1.

What is the InChIKey of (2R)-2-amino-3-[2-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-[[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]methyl]amino]-2-oxoethyl]sulfanylpropanoic acid?

The InChIKey is JTVQMSXSWAESAW-DYMXRVJRSA-N. The full InChI is InChI=1S/C37H48F2N4O5S/c1-36(2,3)33(31-16-26(28-17-27(38)12-13-29(28)39)21-42(31)18-24-10-8-7-9-11-24)43(32(44)23-49-22-30(40)34(45)46)20-25-14-15-41(19-25)35(47)48-37(4,5)6/h7-13,16-17,21,25,30,33H,14-15,18-20,22-23,40H2,1-6H3,(H,45,46)/t25-,30-,33-/m0/s1.

What are the key properties of (2R)-2-amino-3-[2-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-[[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]methyl]amino]-2-oxoethyl]sulfanylpropanoic acid?

(2R)-2-amino-3-[2-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-[[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]methyl]amino]-2-oxoethyl]sulfanylpropanoic acid has a molecular weight of 698.88 g/mol, XLogP of 6.80, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-amino-3-[2-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-[[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]methyl]amino]-2-oxoethyl]sulfanylpropanoic acid is sourced from PubChem (CID 130454175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).