(4S)-4-[3-[2-[3-aminopropyl-[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]amino]-2-oxoethyl]sulfanylpropanoylamino]-5-[2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]ethylamino]-5-oxopentanoic acid

C43H53F2N7O8S — CID 130469428

About (4S)-4-[3-[2-[3-aminopropyl-[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]amino]-2-oxoethyl]sulfanylpropanoylamino]-5-[2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]ethylamino]-5-oxopentanoic acid

(4S)-4-[3-[2-[3-aminopropyl-[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]amino]-2-oxoethyl]sulfanylpropanoylamino]-5-[2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]ethylamino]-5-oxopentanoic acid (PubChem CID 130469428) has the molecular formula C43H53F2N7O8S and a molecular weight of 866.00 g/mol. Its IUPAC name is (4S)-4-[3-[2-[3-aminopropyl-[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]amino]-2-oxoethyl]sulfanylpropanoylamino]-5-[2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]ethylamino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: (4S)-4-[3-[2-[3-aminopropyl-[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]amino]-2-oxoethyl]sulfanylpropanoylamino]-5-[2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]ethylamino]-5-oxopentanoic acid
• PubChem CID: 130469428
• Molecular Formula: C43H53F2N7O8S
• Molecular Weight: 866.00 g/mol
• Exact Mass: 865.36
• IUPAC Name: (4S)-4-[3-[2-[3-aminopropyl-[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]amino]-2-oxoethyl]sulfanylpropanoylamino]-5-[2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]ethylamino]-5-oxopentanoic acid
• SMILES: CC(C)(C)[C@H](c1cc(-c2cc(F)ccc2F)cn1Cc1ccccc1)N(CCCN)C(=O)CSCCC(=O)N[C@@H](CCC(=O)O)C(=O)NCCNC(=O)CN1C(=O)C=CC1=O
• InChI: InChI=1S/C43H53F2N7O8S/c1-43(2,3)41(34-22-29(31-23-30(44)10-11-32(31)45)25-50(34)24-28-8-5-4-6-9-28)51(20-7-17-46)39(57)27-61-21-16-35(53)49-33(12-15-40(58)59)42(60)48-19-18-47-36(54)26-52-37(55)13-14-38(52)56/h4-6,8-11,13-14,22-23,25,33,41H,7,12,15-21,24,26-27,46H2,1-3H3,(H,47,54)(H,48,60)(H,49,53)(H,58,59)/t33-,41-/m0/s1
• InChIKey: ZJKLEMAKDCXYOH-GCBNJDDTSA-N
• XLogP: 3.38
• TPSA: 213.24 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 23
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	866.00
LogP ≤ 5	3.38
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

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 (4S)-4-[3-[2-[3-aminopropyl-[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]amino]-2-oxoethyl]sulfanylpropanoylamino]-5-[2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]ethylamino]-5-oxopentanoic acid?

The IUPAC name of (4S)-4-[3-[2-[3-aminopropyl-[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]amino]-2-oxoethyl]sulfanylpropanoylamino]-5-[2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]ethylamino]-5-oxopentanoic acid (CID 130469428) is (4S)-4-[3-[2-[3-aminopropyl-[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]amino]-2-oxoethyl]sulfanylpropanoylamino]-5-[2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]ethylamino]-5-oxopentanoic acid.

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

The canonical SMILES for (4S)-4-[3-[2-[3-aminopropyl-[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]amino]-2-oxoethyl]sulfanylpropanoylamino]-5-[2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]ethylamino]-5-oxopentanoic acid is CC(C)(C)[C@H](c1cc(-c2cc(F)ccc2F)cn1Cc1ccccc1)N(CCCN)C(=O)CSCCC(=O)N[C@@H](CCC(=O)O)C(=O)NCCNC(=O)CN1C(=O)C=CC1=O.

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

The InChIKey is ZJKLEMAKDCXYOH-GCBNJDDTSA-N. The full InChI is InChI=1S/C43H53F2N7O8S/c1-43(2,3)41(34-22-29(31-23-30(44)10-11-32(31)45)25-50(34)24-28-8-5-4-6-9-28)51(20-7-17-46)39(57)27-61-21-16-35(53)49-33(12-15-40(58)59)42(60)48-19-18-47-36(54)26-52-37(55)13-14-38(52)56/h4-6,8-11,13-14,22-23,25,33,41H,7,12,15-21,24,26-27,46H2,1-3H3,(H,47,54)(H,48,60)(H,49,53)(H,58,59)/t33-,41-/m0/s1.

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

(4S)-4-[3-[2-[3-aminopropyl-[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]amino]-2-oxoethyl]sulfanylpropanoylamino]-5-[2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]ethylamino]-5-oxopentanoic acid has a molecular weight of 866.00 g/mol, XLogP of 3.38, 23 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-4-[3-[2-[3-aminopropyl-[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]amino]-2-oxoethyl]sulfanylpropanoylamino]-5-[2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]ethylamino]-5-oxopentanoic acid is sourced from PubChem (CID 130469428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).