[4-[(3S)-6-(carbamoylamino)-3-[[(2S)-9-(2,5-dioxopyrrol-1-yl)-4-oxo-2-propan-2-ylnonanoyl]amino]-2-oxohexyl]phenyl]methyl 4-[[4-[[3-[[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepine-8-carbonyl]amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methyl]benzoyl]amino]butanoate

C68H85N11O11 — CID 149306333

About [4-[(3S)-6-(carbamoylamino)-3-[[(2S)-9-(2,5-dioxopyrrol-1-yl)-4-oxo-2-propan-2-ylnonanoyl]amino]-2-oxohexyl]phenyl]methyl 4-[[4-[[3-[[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepine-8-carbonyl]amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methyl]benzoyl]amino]butanoate

[4-[(3S)-6-(carbamoylamino)-3-[[(2S)-9-(2,5-dioxopyrrol-1-yl)-4-oxo-2-propan-2-ylnonanoyl]amino]-2-oxohexyl]phenyl]methyl 4-[[4-[[3-[[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepine-8-carbonyl]amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methyl]benzoyl]amino]butanoate (PubChem CID 149306333) has the molecular formula C68H85N11O11 and a molecular weight of 1232.49 g/mol. Its IUPAC name is [4-[(3S)-6-(carbamoylamino)-3-[[(2S)-9-(2,5-dioxopyrrol-1-yl)-4-oxo-2-propan-2-ylnonanoyl]amino]-2-oxohexyl]phenyl]methyl 4-[[4-[[3-[[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepine-8-carbonyl]amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methyl]benzoyl]amino]butanoate.

Molecular Properties

• Compound Name: [4-[(3S)-6-(carbamoylamino)-3-[[(2S)-9-(2,5-dioxopyrrol-1-yl)-4-oxo-2-propan-2-ylnonanoyl]amino]-2-oxohexyl]phenyl]methyl 4-[[4-[[3-[[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepine-8-carbonyl]amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methyl]benzoyl]amino]butanoate
• PubChem CID: 149306333
• Molecular Formula: C68H85N11O11
• Molecular Weight: 1232.49 g/mol
• Exact Mass: 1231.64
• IUPAC Name: [4-[(3S)-6-(carbamoylamino)-3-[[(2S)-9-(2,5-dioxopyrrol-1-yl)-4-oxo-2-propan-2-ylnonanoyl]amino]-2-oxohexyl]phenyl]methyl 4-[[4-[[3-[[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepine-8-carbonyl]amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methyl]benzoyl]amino]butanoate
• SMILES: CCCN(CCC)C(=O)C1=Cc2ccc(C(=O)Nc3cnc4c(c3)CN(Cc3ccc(C(=O)NCCCC(=O)OCc5ccc(CC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@@H](CC(=O)CCCCCN6C(=O)C=CC6=O)C(C)C)cc5)cc3)CC4)cc2N=C(N)C1
• InChI: InChI=1S/C68H85N11O11/c1-5-30-78(31-6-2)67(88)51-35-49-23-24-50(37-58(49)75-60(69)38-51)65(86)74-53-36-52-42-77(33-27-56(52)73-40-53)41-46-19-21-48(22-20-46)64(85)71-28-11-14-63(84)90-43-47-17-15-45(16-18-47)34-59(81)57(13-10-29-72-68(70)89)76-66(87)55(44(3)4)39-54(80)12-8-7-9-32-79-61(82)25-26-62(79)83/h15-26,35-37,40,44,55,57H,5-14,27-34,38-39,41-43H2,1-4H3,(H2,69,75)(H,71,85)(H,74,86)(H,76,87)(H3,70,72,89)/t55-,57-/m0/s1
• InChIKey: XXSYONHOVBICJA-JTPFTSDQSA-N
• XLogP: 7.33
• TPSA: 315.06 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 15
• Rotatable Bonds: 34
• Heavy Atoms: 90
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1232.49
LogP ≤ 5	7.33
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	15

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-[(3S)-6-(carbamoylamino)-3-[[(2S)-9-(2,5-dioxopyrrol-1-yl)-4-oxo-2-propan-2-ylnonanoyl]amino]-2-oxohexyl]phenyl]methyl 4-[[4-[[3-[[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepine-8-carbonyl]amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methyl]benzoyl]amino]butanoate?

The IUPAC name of [4-[(3S)-6-(carbamoylamino)-3-[[(2S)-9-(2,5-dioxopyrrol-1-yl)-4-oxo-2-propan-2-ylnonanoyl]amino]-2-oxohexyl]phenyl]methyl 4-[[4-[[3-[[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepine-8-carbonyl]amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methyl]benzoyl]amino]butanoate (CID 149306333) is [4-[(3S)-6-(carbamoylamino)-3-[[(2S)-9-(2,5-dioxopyrrol-1-yl)-4-oxo-2-propan-2-ylnonanoyl]amino]-2-oxohexyl]phenyl]methyl 4-[[4-[[3-[[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepine-8-carbonyl]amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methyl]benzoyl]amino]butanoate.

What is the SMILES notation for [4-[(3S)-6-(carbamoylamino)-3-[[(2S)-9-(2,5-dioxopyrrol-1-yl)-4-oxo-2-propan-2-ylnonanoyl]amino]-2-oxohexyl]phenyl]methyl 4-[[4-[[3-[[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepine-8-carbonyl]amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methyl]benzoyl]amino]butanoate?

The canonical SMILES for [4-[(3S)-6-(carbamoylamino)-3-[[(2S)-9-(2,5-dioxopyrrol-1-yl)-4-oxo-2-propan-2-ylnonanoyl]amino]-2-oxohexyl]phenyl]methyl 4-[[4-[[3-[[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepine-8-carbonyl]amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methyl]benzoyl]amino]butanoate is CCCN(CCC)C(=O)C1=Cc2ccc(C(=O)Nc3cnc4c(c3)CN(Cc3ccc(C(=O)NCCCC(=O)OCc5ccc(CC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@@H](CC(=O)CCCCCN6C(=O)C=CC6=O)C(C)C)cc5)cc3)CC4)cc2N=C(N)C1.

What is the InChIKey of [4-[(3S)-6-(carbamoylamino)-3-[[(2S)-9-(2,5-dioxopyrrol-1-yl)-4-oxo-2-propan-2-ylnonanoyl]amino]-2-oxohexyl]phenyl]methyl 4-[[4-[[3-[[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepine-8-carbonyl]amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methyl]benzoyl]amino]butanoate?

The InChIKey is XXSYONHOVBICJA-JTPFTSDQSA-N. The full InChI is InChI=1S/C68H85N11O11/c1-5-30-78(31-6-2)67(88)51-35-49-23-24-50(37-58(49)75-60(69)38-51)65(86)74-53-36-52-42-77(33-27-56(52)73-40-53)41-46-19-21-48(22-20-46)64(85)71-28-11-14-63(84)90-43-47-17-15-45(16-18-47)34-59(81)57(13-10-29-72-68(70)89)76-66(87)55(44(3)4)39-54(80)12-8-7-9-32-79-61(82)25-26-62(79)83/h15-26,35-37,40,44,55,57H,5-14,27-34,38-39,41-43H2,1-4H3,(H2,69,75)(H,71,85)(H,74,86)(H,76,87)(H3,70,72,89)/t55-,57-/m0/s1.

What are the key properties of [4-[(3S)-6-(carbamoylamino)-3-[[(2S)-9-(2,5-dioxopyrrol-1-yl)-4-oxo-2-propan-2-ylnonanoyl]amino]-2-oxohexyl]phenyl]methyl 4-[[4-[[3-[[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepine-8-carbonyl]amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methyl]benzoyl]amino]butanoate?

[4-[(3S)-6-(carbamoylamino)-3-[[(2S)-9-(2,5-dioxopyrrol-1-yl)-4-oxo-2-propan-2-ylnonanoyl]amino]-2-oxohexyl]phenyl]methyl 4-[[4-[[3-[[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepine-8-carbonyl]amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methyl]benzoyl]amino]butanoate has a molecular weight of 1232.49 g/mol, XLogP of 7.33, 34 rotatable bonds, 6 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[(3S)-6-(carbamoylamino)-3-[[(2S)-9-(2,5-dioxopyrrol-1-yl)-4-oxo-2-propan-2-ylnonanoyl]amino]-2-oxohexyl]phenyl]methyl 4-[[4-[[3-[[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepine-8-carbonyl]amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methyl]benzoyl]amino]butanoate is sourced from PubChem (CID 149306333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).