[4-[[(2S)-5-(carbamoylamino)-2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]acetyl]amino]pentanoyl]amino]phenyl]methyl 3-[[2-amino-4-(dipropylcarbamoyl)-7-fluoro-3H-1-benzazepine-8-carbonyl]amino]-7,8-dihydro-5H-1,6-naphthyridine-6-carboxylate

C52H63FN12O10 — CID 138691638

About [4-[[(2S)-5-(carbamoylamino)-2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]acetyl]amino]pentanoyl]amino]phenyl]methyl 3-[[2-amino-4-(dipropylcarbamoyl)-7-fluoro-3H-1-benzazepine-8-carbonyl]amino]-7,8-dihydro-5H-1,6-naphthyridine-6-carboxylate

[4-[[(2S)-5-(carbamoylamino)-2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]acetyl]amino]pentanoyl]amino]phenyl]methyl 3-[[2-amino-4-(dipropylcarbamoyl)-7-fluoro-3H-1-benzazepine-8-carbonyl]amino]-7,8-dihydro-5H-1,6-naphthyridine-6-carboxylate (PubChem CID 138691638) has the molecular formula C52H63FN12O10 and a molecular weight of 1035.15 g/mol. Its IUPAC name is [4-[[(2S)-5-(carbamoylamino)-2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]acetyl]amino]pentanoyl]amino]phenyl]methyl 3-[[2-amino-4-(dipropylcarbamoyl)-7-fluoro-3H-1-benzazepine-8-carbonyl]amino]-7,8-dihydro-5H-1,6-naphthyridine-6-carboxylate.

Molecular Properties

• Compound Name: [4-[[(2S)-5-(carbamoylamino)-2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]acetyl]amino]pentanoyl]amino]phenyl]methyl 3-[[2-amino-4-(dipropylcarbamoyl)-7-fluoro-3H-1-benzazepine-8-carbonyl]amino]-7,8-dihydro-5H-1,6-naphthyridine-6-carboxylate
• PubChem CID: 138691638
• Molecular Formula: C52H63FN12O10
• Molecular Weight: 1035.15 g/mol
• Exact Mass: 1034.48
• IUPAC Name: [4-[[(2S)-5-(carbamoylamino)-2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]acetyl]amino]pentanoyl]amino]phenyl]methyl 3-[[2-amino-4-(dipropylcarbamoyl)-7-fluoro-3H-1-benzazepine-8-carbonyl]amino]-7,8-dihydro-5H-1,6-naphthyridine-6-carboxylate
• SMILES: CCCN(CCC)C(=O)C1=Cc2cc(F)c(C(=O)Nc3cnc4c(c3)CN(C(=O)OCc3ccc(NC(=O)[C@H](CCCNC(N)=O)NC(=O)CNC(=O)CCCCCN5C(=O)C=CC5=O)cc3)CC4)cc2N=C(N)C1
• InChI: InChI=1S/C52H63FN12O10/c1-3-19-63(20-4-2)50(72)34-23-33-25-39(53)38(27-42(33)61-43(54)26-34)48(70)60-37-24-35-30-64(22-17-40(35)57-28-37)52(74)75-31-32-11-13-36(14-12-32)59-49(71)41(9-8-18-56-51(55)73)62-45(67)29-58-44(66)10-6-5-7-21-65-46(68)15-16-47(65)69/h11-16,23-25,27-28,41H,3-10,17-22,26,29-31H2,1-2H3,(H2,54,61)(H,58,66)(H,59,71)(H,60,70)(H,62,67)(H3,55,56,73)/t41-/m0/s1
• InChIKey: UJVSIFLIWJGUJF-RWYGWLOXSA-N
• XLogP: 4.07
• TPSA: 310.02 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 13
• Rotatable Bonds: 24
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1035.15
LogP ≤ 5	4.07
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	13

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 [4-[[(2S)-5-(carbamoylamino)-2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]acetyl]amino]pentanoyl]amino]phenyl]methyl 3-[[2-amino-4-(dipropylcarbamoyl)-7-fluoro-3H-1-benzazepine-8-carbonyl]amino]-7,8-dihydro-5H-1,6-naphthyridine-6-carboxylate?

The IUPAC name of [4-[[(2S)-5-(carbamoylamino)-2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]acetyl]amino]pentanoyl]amino]phenyl]methyl 3-[[2-amino-4-(dipropylcarbamoyl)-7-fluoro-3H-1-benzazepine-8-carbonyl]amino]-7,8-dihydro-5H-1,6-naphthyridine-6-carboxylate (CID 138691638) is [4-[[(2S)-5-(carbamoylamino)-2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]acetyl]amino]pentanoyl]amino]phenyl]methyl 3-[[2-amino-4-(dipropylcarbamoyl)-7-fluoro-3H-1-benzazepine-8-carbonyl]amino]-7,8-dihydro-5H-1,6-naphthyridine-6-carboxylate.

What is the SMILES notation for [4-[[(2S)-5-(carbamoylamino)-2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]acetyl]amino]pentanoyl]amino]phenyl]methyl 3-[[2-amino-4-(dipropylcarbamoyl)-7-fluoro-3H-1-benzazepine-8-carbonyl]amino]-7,8-dihydro-5H-1,6-naphthyridine-6-carboxylate?

The canonical SMILES for [4-[[(2S)-5-(carbamoylamino)-2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]acetyl]amino]pentanoyl]amino]phenyl]methyl 3-[[2-amino-4-(dipropylcarbamoyl)-7-fluoro-3H-1-benzazepine-8-carbonyl]amino]-7,8-dihydro-5H-1,6-naphthyridine-6-carboxylate is CCCN(CCC)C(=O)C1=Cc2cc(F)c(C(=O)Nc3cnc4c(c3)CN(C(=O)OCc3ccc(NC(=O)[C@H](CCCNC(N)=O)NC(=O)CNC(=O)CCCCCN5C(=O)C=CC5=O)cc3)CC4)cc2N=C(N)C1.

What is the InChIKey of [4-[[(2S)-5-(carbamoylamino)-2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]acetyl]amino]pentanoyl]amino]phenyl]methyl 3-[[2-amino-4-(dipropylcarbamoyl)-7-fluoro-3H-1-benzazepine-8-carbonyl]amino]-7,8-dihydro-5H-1,6-naphthyridine-6-carboxylate?

The InChIKey is UJVSIFLIWJGUJF-RWYGWLOXSA-N. The full InChI is InChI=1S/C52H63FN12O10/c1-3-19-63(20-4-2)50(72)34-23-33-25-39(53)38(27-42(33)61-43(54)26-34)48(70)60-37-24-35-30-64(22-17-40(35)57-28-37)52(74)75-31-32-11-13-36(14-12-32)59-49(71)41(9-8-18-56-51(55)73)62-45(67)29-58-44(66)10-6-5-7-21-65-46(68)15-16-47(65)69/h11-16,23-25,27-28,41H,3-10,17-22,26,29-31H2,1-2H3,(H2,54,61)(H,58,66)(H,59,71)(H,60,70)(H,62,67)(H3,55,56,73)/t41-/m0/s1.

What are the key properties of [4-[[(2S)-5-(carbamoylamino)-2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]acetyl]amino]pentanoyl]amino]phenyl]methyl 3-[[2-amino-4-(dipropylcarbamoyl)-7-fluoro-3H-1-benzazepine-8-carbonyl]amino]-7,8-dihydro-5H-1,6-naphthyridine-6-carboxylate?

[4-[[(2S)-5-(carbamoylamino)-2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]acetyl]amino]pentanoyl]amino]phenyl]methyl 3-[[2-amino-4-(dipropylcarbamoyl)-7-fluoro-3H-1-benzazepine-8-carbonyl]amino]-7,8-dihydro-5H-1,6-naphthyridine-6-carboxylate has a molecular weight of 1035.15 g/mol, XLogP of 4.07, 24 rotatable bonds, 7 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[(2S)-5-(carbamoylamino)-2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]acetyl]amino]pentanoyl]amino]phenyl]methyl 3-[[2-amino-4-(dipropylcarbamoyl)-7-fluoro-3H-1-benzazepine-8-carbonyl]amino]-7,8-dihydro-5H-1,6-naphthyridine-6-carboxylate is sourced from PubChem (CID 138691638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).