(2R)-2-[[2-[3-aminopropyl-[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]amino]-2-oxoethyl]sulfanylmethyl]-13-(2,5-dioxopyrrol-1-yl)-4,8-dioxotridecanoic acid

C45H56F2N4O7S — CID 157457816

About (2R)-2-[[2-[3-aminopropyl-[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]amino]-2-oxoethyl]sulfanylmethyl]-13-(2,5-dioxopyrrol-1-yl)-4,8-dioxotridecanoic acid

(2R)-2-[[2-[3-aminopropyl-[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]amino]-2-oxoethyl]sulfanylmethyl]-13-(2,5-dioxopyrrol-1-yl)-4,8-dioxotridecanoic acid (PubChem CID 157457816) has the molecular formula C45H56F2N4O7S and a molecular weight of 835.03 g/mol. Its IUPAC name is (2R)-2-[[2-[3-aminopropyl-[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]amino]-2-oxoethyl]sulfanylmethyl]-13-(2,5-dioxopyrrol-1-yl)-4,8-dioxotridecanoic acid.

Molecular Properties

• Compound Name: (2R)-2-[[2-[3-aminopropyl-[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]amino]-2-oxoethyl]sulfanylmethyl]-13-(2,5-dioxopyrrol-1-yl)-4,8-dioxotridecanoic acid
• PubChem CID: 157457816
• Molecular Formula: C45H56F2N4O7S
• Molecular Weight: 835.03 g/mol
• Exact Mass: 834.38
• IUPAC Name: (2R)-2-[[2-[3-aminopropyl-[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]amino]-2-oxoethyl]sulfanylmethyl]-13-(2,5-dioxopyrrol-1-yl)-4,8-dioxotridecanoic acid
• SMILES: CC(C)(C)[C@H](c1cc(-c2cc(F)ccc2F)cn1Cc1ccccc1)N(CCCN)C(=O)CSC[C@H](CC(=O)CCCC(=O)CCCCCN1C(=O)C=CC1=O)C(=O)O
• InChI: InChI=1S/C45H56F2N4O7S/c1-45(2,3)43(39-25-32(37-26-34(46)17-18-38(37)47)28-49(39)27-31-12-6-4-7-13-31)51(23-11-21-48)42(56)30-59-29-33(44(57)58)24-36(53)16-10-15-35(52)14-8-5-9-22-50-40(54)19-20-41(50)55/h4,6-7,12-13,17-20,25-26,28,33,43H,5,8-11,14-16,21-24,27,29-30,48H2,1-3H3,(H,57,58)/t33-,43-/m0/s1
• InChIKey: BTOLRKBONFGZIP-CNFIALLCSA-N
• XLogP: 7.36
• TPSA: 160.08 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 25
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	835.03
LogP ≤ 5	7.36
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[2-[3-aminopropyl-[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]amino]-2-oxoethyl]sulfanylmethyl]-13-(2,5-dioxopyrrol-1-yl)-4,8-dioxotridecanoic acid?

The IUPAC name of (2R)-2-[[2-[3-aminopropyl-[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]amino]-2-oxoethyl]sulfanylmethyl]-13-(2,5-dioxopyrrol-1-yl)-4,8-dioxotridecanoic acid (CID 157457816) is (2R)-2-[[2-[3-aminopropyl-[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]amino]-2-oxoethyl]sulfanylmethyl]-13-(2,5-dioxopyrrol-1-yl)-4,8-dioxotridecanoic acid.

What is the SMILES notation for (2R)-2-[[2-[3-aminopropyl-[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]amino]-2-oxoethyl]sulfanylmethyl]-13-(2,5-dioxopyrrol-1-yl)-4,8-dioxotridecanoic acid?

The canonical SMILES for (2R)-2-[[2-[3-aminopropyl-[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]amino]-2-oxoethyl]sulfanylmethyl]-13-(2,5-dioxopyrrol-1-yl)-4,8-dioxotridecanoic acid is CC(C)(C)[C@H](c1cc(-c2cc(F)ccc2F)cn1Cc1ccccc1)N(CCCN)C(=O)CSC[C@H](CC(=O)CCCC(=O)CCCCCN1C(=O)C=CC1=O)C(=O)O.

What is the InChIKey of (2R)-2-[[2-[3-aminopropyl-[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]amino]-2-oxoethyl]sulfanylmethyl]-13-(2,5-dioxopyrrol-1-yl)-4,8-dioxotridecanoic acid?

The InChIKey is BTOLRKBONFGZIP-CNFIALLCSA-N. The full InChI is InChI=1S/C45H56F2N4O7S/c1-45(2,3)43(39-25-32(37-26-34(46)17-18-38(37)47)28-49(39)27-31-12-6-4-7-13-31)51(23-11-21-48)42(56)30-59-29-33(44(57)58)24-36(53)16-10-15-35(52)14-8-5-9-22-50-40(54)19-20-41(50)55/h4,6-7,12-13,17-20,25-26,28,33,43H,5,8-11,14-16,21-24,27,29-30,48H2,1-3H3,(H,57,58)/t33-,43-/m0/s1.

What are the key properties of (2R)-2-[[2-[3-aminopropyl-[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]amino]-2-oxoethyl]sulfanylmethyl]-13-(2,5-dioxopyrrol-1-yl)-4,8-dioxotridecanoic acid?

(2R)-2-[[2-[3-aminopropyl-[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]amino]-2-oxoethyl]sulfanylmethyl]-13-(2,5-dioxopyrrol-1-yl)-4,8-dioxotridecanoic acid has a molecular weight of 835.03 g/mol, XLogP of 7.36, 25 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[[2-[3-aminopropyl-[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]amino]-2-oxoethyl]sulfanylmethyl]-13-(2,5-dioxopyrrol-1-yl)-4,8-dioxotridecanoic acid is sourced from PubChem (CID 157457816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).