(2R)-2-[3-[2-[3-aminopropyl-[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]amino]-2-oxoethyl]sulfanylpropanoylamino]-3-(2-bromoethenylamino)propanoic acid

C35H44BrF2N5O4S — CID 151724155

About (2R)-2-[3-[2-[3-aminopropyl-[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]amino]-2-oxoethyl]sulfanylpropanoylamino]-3-(2-bromoethenylamino)propanoic acid

(2R)-2-[3-[2-[3-aminopropyl-[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]amino]-2-oxoethyl]sulfanylpropanoylamino]-3-(2-bromoethenylamino)propanoic acid (PubChem CID 151724155) has the molecular formula C35H44BrF2N5O4S and a molecular weight of 748.74 g/mol. Its IUPAC name is (2R)-2-[3-[2-[3-aminopropyl-[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]amino]-2-oxoethyl]sulfanylpropanoylamino]-3-(2-bromoethenylamino)propanoic acid.

Molecular Properties

• Compound Name: (2R)-2-[3-[2-[3-aminopropyl-[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]amino]-2-oxoethyl]sulfanylpropanoylamino]-3-(2-bromoethenylamino)propanoic acid
• PubChem CID: 151724155
• Molecular Formula: C35H44BrF2N5O4S
• Molecular Weight: 748.74 g/mol
• Exact Mass: 747.23
• IUPAC Name: (2R)-2-[3-[2-[3-aminopropyl-[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]amino]-2-oxoethyl]sulfanylpropanoylamino]-3-(2-bromoethenylamino)propanoic acid
• SMILES: CC(C)(C)[C@H](c1cc(-c2cc(F)ccc2F)cn1Cc1ccccc1)N(CCCN)C(=O)CSCCC(=O)N[C@H](CNC=CBr)C(=O)O
• InChI: InChI=1S/C35H44BrF2N5O4S/c1-35(2,3)33(30-18-25(27-19-26(37)10-11-28(27)38)22-42(30)21-24-8-5-4-6-9-24)43(16-7-14-39)32(45)23-48-17-12-31(44)41-29(34(46)47)20-40-15-13-36/h4-6,8-11,13,15,18-19,22,29,33,40H,7,12,14,16-17,20-21,23,39H2,1-3H3,(H,41,44)(H,46,47)/t29-,33+/m1/s1
• InChIKey: RJFGGQOSZXRCJM-CPBHLAHYSA-N
• XLogP: 5.89
• TPSA: 129.69 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 18
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	748.74
LogP ≤ 5	5.89
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[3-[2-[3-aminopropyl-[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]amino]-2-oxoethyl]sulfanylpropanoylamino]-3-(2-bromoethenylamino)propanoic acid?

The IUPAC name of (2R)-2-[3-[2-[3-aminopropyl-[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]amino]-2-oxoethyl]sulfanylpropanoylamino]-3-(2-bromoethenylamino)propanoic acid (CID 151724155) is (2R)-2-[3-[2-[3-aminopropyl-[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]amino]-2-oxoethyl]sulfanylpropanoylamino]-3-(2-bromoethenylamino)propanoic acid.

What is the SMILES notation for (2R)-2-[3-[2-[3-aminopropyl-[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]amino]-2-oxoethyl]sulfanylpropanoylamino]-3-(2-bromoethenylamino)propanoic acid?

The canonical SMILES for (2R)-2-[3-[2-[3-aminopropyl-[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]amino]-2-oxoethyl]sulfanylpropanoylamino]-3-(2-bromoethenylamino)propanoic acid is CC(C)(C)[C@H](c1cc(-c2cc(F)ccc2F)cn1Cc1ccccc1)N(CCCN)C(=O)CSCCC(=O)N[C@H](CNC=CBr)C(=O)O.

What is the InChIKey of (2R)-2-[3-[2-[3-aminopropyl-[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]amino]-2-oxoethyl]sulfanylpropanoylamino]-3-(2-bromoethenylamino)propanoic acid?

The InChIKey is RJFGGQOSZXRCJM-CPBHLAHYSA-N. The full InChI is InChI=1S/C35H44BrF2N5O4S/c1-35(2,3)33(30-18-25(27-19-26(37)10-11-28(27)38)22-42(30)21-24-8-5-4-6-9-24)43(16-7-14-39)32(45)23-48-17-12-31(44)41-29(34(46)47)20-40-15-13-36/h4-6,8-11,13,15,18-19,22,29,33,40H,7,12,14,16-17,20-21,23,39H2,1-3H3,(H,41,44)(H,46,47)/t29-,33+/m1/s1.

What are the key properties of (2R)-2-[3-[2-[3-aminopropyl-[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]amino]-2-oxoethyl]sulfanylpropanoylamino]-3-(2-bromoethenylamino)propanoic acid?

(2R)-2-[3-[2-[3-aminopropyl-[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]amino]-2-oxoethyl]sulfanylpropanoylamino]-3-(2-bromoethenylamino)propanoic acid has a molecular weight of 748.74 g/mol, XLogP of 5.89, 18 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[3-[2-[3-aminopropyl-[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]amino]-2-oxoethyl]sulfanylpropanoylamino]-3-(2-bromoethenylamino)propanoic acid is sourced from PubChem (CID 151724155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).