[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-(heptanoylamino)-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-[2-[[4-[[3-[[2-amino-4-[2-iodoethyl(propyl)carbamoyl]-3H-1-benzazepine-8-carbonyl]amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methyl]benzoyl]amino]ethyl]carbamate

C61H80IN13O9 — CID 146474434

About [4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-(heptanoylamino)-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-[2-[[4-[[3-[[2-amino-4-[2-iodoethyl(propyl)carbamoyl]-3H-1-benzazepine-8-carbonyl]amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methyl]benzoyl]amino]ethyl]carbamate

[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-(heptanoylamino)-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-[2-[[4-[[3-[[2-amino-4-[2-iodoethyl(propyl)carbamoyl]-3H-1-benzazepine-8-carbonyl]amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methyl]benzoyl]amino]ethyl]carbamate (PubChem CID 146474434) has the molecular formula C61H80IN13O9 and a molecular weight of 1266.30 g/mol. Its IUPAC name is [4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-(heptanoylamino)-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-[2-[[4-[[3-[[2-amino-4-[2-iodoethyl(propyl)carbamoyl]-3H-1-benzazepine-8-carbonyl]amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methyl]benzoyl]amino]ethyl]carbamate.

Molecular Properties

• Compound Name: [4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-(heptanoylamino)-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-[2-[[4-[[3-[[2-amino-4-[2-iodoethyl(propyl)carbamoyl]-3H-1-benzazepine-8-carbonyl]amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methyl]benzoyl]amino]ethyl]carbamate
• PubChem CID: 146474434
• Molecular Formula: C61H80IN13O9
• Molecular Weight: 1266.30 g/mol
• Exact Mass: 1265.52
• IUPAC Name: [4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-(heptanoylamino)-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-[2-[[4-[[3-[[2-amino-4-[2-iodoethyl(propyl)carbamoyl]-3H-1-benzazepine-8-carbonyl]amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methyl]benzoyl]amino]ethyl]carbamate
• SMILES: CCCCCCC(=O)N[C@H](C(=O)N[C@@H](CCCNC(N)=O)C(=O)Nc1ccc(COC(=O)NCCNC(=O)c2ccc(CN3CCc4ncc(NC(=O)c5ccc6c(c5)N=C(N)CC(C(=O)N(CCC)CCI)=C6)cc4C3)cc2)cc1)C(C)C
• InChI: InChI=1S/C61H80IN13O9/c1-5-7-8-9-12-53(76)73-54(39(3)4)58(80)72-50(11-10-25-66-60(64)82)57(79)69-47-21-15-41(16-22-47)38-84-61(83)67-27-26-65-55(77)42-17-13-40(14-18-42)36-74-29-23-49-46(37-74)32-48(35-68-49)70-56(78)44-20-19-43-31-45(34-52(63)71-51(43)33-44)59(81)75(28-6-2)30-24-62/h13-22,31-33,35,39,50,54H,5-12,23-30,34,36-38H2,1-4H3,(H2,63,71)(H,65,77)(H,67,83)(H,69,79)(H,70,78)(H,72,80)(H,73,76)(H3,64,66,82)/t50-,54-/m0/s1
• InChIKey: QCTKRZCHKIYRLM-DEEGBVHWSA-N
• XLogP: 6.98
• TPSA: 313.77 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 13
• Rotatable Bonds: 30
• Heavy Atoms: 84
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1266.30
LogP ≤ 5	6.98
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-(heptanoylamino)-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-[2-[[4-[[3-[[2-amino-4-[2-iodoethyl(propyl)carbamoyl]-3H-1-benzazepine-8-carbonyl]amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methyl]benzoyl]amino]ethyl]carbamate?

The IUPAC name of [4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-(heptanoylamino)-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-[2-[[4-[[3-[[2-amino-4-[2-iodoethyl(propyl)carbamoyl]-3H-1-benzazepine-8-carbonyl]amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methyl]benzoyl]amino]ethyl]carbamate (CID 146474434) is [4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-(heptanoylamino)-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-[2-[[4-[[3-[[2-amino-4-[2-iodoethyl(propyl)carbamoyl]-3H-1-benzazepine-8-carbonyl]amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methyl]benzoyl]amino]ethyl]carbamate.

What is the SMILES notation for [4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-(heptanoylamino)-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-[2-[[4-[[3-[[2-amino-4-[2-iodoethyl(propyl)carbamoyl]-3H-1-benzazepine-8-carbonyl]amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methyl]benzoyl]amino]ethyl]carbamate?

The canonical SMILES for [4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-(heptanoylamino)-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-[2-[[4-[[3-[[2-amino-4-[2-iodoethyl(propyl)carbamoyl]-3H-1-benzazepine-8-carbonyl]amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methyl]benzoyl]amino]ethyl]carbamate is CCCCCCC(=O)N[C@H](C(=O)N[C@@H](CCCNC(N)=O)C(=O)Nc1ccc(COC(=O)NCCNC(=O)c2ccc(CN3CCc4ncc(NC(=O)c5ccc6c(c5)N=C(N)CC(C(=O)N(CCC)CCI)=C6)cc4C3)cc2)cc1)C(C)C.

What is the InChIKey of [4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-(heptanoylamino)-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-[2-[[4-[[3-[[2-amino-4-[2-iodoethyl(propyl)carbamoyl]-3H-1-benzazepine-8-carbonyl]amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methyl]benzoyl]amino]ethyl]carbamate?

The InChIKey is QCTKRZCHKIYRLM-DEEGBVHWSA-N. The full InChI is InChI=1S/C61H80IN13O9/c1-5-7-8-9-12-53(76)73-54(39(3)4)58(80)72-50(11-10-25-66-60(64)82)57(79)69-47-21-15-41(16-22-47)38-84-61(83)67-27-26-65-55(77)42-17-13-40(14-18-42)36-74-29-23-49-46(37-74)32-48(35-68-49)70-56(78)44-20-19-43-31-45(34-52(63)71-51(43)33-44)59(81)75(28-6-2)30-24-62/h13-22,31-33,35,39,50,54H,5-12,23-30,34,36-38H2,1-4H3,(H2,63,71)(H,65,77)(H,67,83)(H,69,79)(H,70,78)(H,72,80)(H,73,76)(H3,64,66,82)/t50-,54-/m0/s1.

What are the key properties of [4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-(heptanoylamino)-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-[2-[[4-[[3-[[2-amino-4-[2-iodoethyl(propyl)carbamoyl]-3H-1-benzazepine-8-carbonyl]amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methyl]benzoyl]amino]ethyl]carbamate?

[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-(heptanoylamino)-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-[2-[[4-[[3-[[2-amino-4-[2-iodoethyl(propyl)carbamoyl]-3H-1-benzazepine-8-carbonyl]amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methyl]benzoyl]amino]ethyl]carbamate has a molecular weight of 1266.30 g/mol, XLogP of 6.98, 30 rotatable bonds, 9 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-(heptanoylamino)-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-[2-[[4-[[3-[[2-amino-4-[2-iodoethyl(propyl)carbamoyl]-3H-1-benzazepine-8-carbonyl]amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methyl]benzoyl]amino]ethyl]carbamate is sourced from PubChem (CID 146474434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).