[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-[5-[[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepine-8-carbonyl]amino]-2-pyridinyl]cyclohexanecarbonyl]amino]butanoate

C64H84N10O11 — CID 159310015

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-[5-[[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepine-8-carbonyl]amino]-2-pyridinyl]cyclohexanecarbonyl]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-[5-[[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepine-8-carbonyl]amino]-2-pyridinyl]cyclohexanecarbonyl]amino]butanoate (PubChem CID 159310015) has the molecular formula C64H84N10O11 and a molecular weight of 1169.43 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-[5-[[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepine-8-carbonyl]amino]-2-pyridinyl]cyclohexanecarbonyl]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-[5-[[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepine-8-carbonyl]amino]-2-pyridinyl]cyclohexanecarbonyl]amino]butanoate
• PubChem CID: 159310015
• Molecular Formula: C64H84N10O11
• Molecular Weight: 1169.43 g/mol
• Exact Mass: 1168.63
• 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-[5-[[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepine-8-carbonyl]amino]-2-pyridinyl]cyclohexanecarbonyl]amino]butanoate
• SMILES: CCCN(CCC)C(=O)C1=Cc2ccc(C(=O)Nc3ccc(C4CCC(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)CC4)nc3)cc2N=C(N)C1
• InChI: InChI=1S/C64H84N10O11/c1-5-31-73(32-6-2)63(83)48-35-46-23-24-47(36-54(46)71-56(65)37-48)61(81)70-49-25-26-52(69-39-49)44-19-21-45(22-20-44)60(80)67-29-11-14-59(79)85-40-43-17-15-42(16-18-43)34-55(76)53(13-10-30-68-64(66)84)72-62(82)51(41(3)4)38-50(75)12-8-7-9-33-74-57(77)27-28-58(74)78/h15-18,23-28,35-36,39,41,44-45,51,53H,5-14,19-22,29-34,37-38,40H2,1-4H3,(H2,65,71)(H,67,80)(H,70,81)(H,72,82)(H3,66,68,84)/t44?,45?,51-,53-/m0/s1
• InChIKey: LCKKLWFMEBPULU-ZDWKKVCGSA-N
• XLogP: 7.43
• TPSA: 311.82 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 14
• Rotatable Bonds: 33
• Heavy Atoms: 85
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1169.43
LogP ≤ 5	7.43
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	14

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-[5-[[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepine-8-carbonyl]amino]-2-pyridinyl]cyclohexanecarbonyl]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-[5-[[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepine-8-carbonyl]amino]-2-pyridinyl]cyclohexanecarbonyl]amino]butanoate (CID 159310015) 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-[5-[[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepine-8-carbonyl]amino]-2-pyridinyl]cyclohexanecarbonyl]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-[5-[[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepine-8-carbonyl]amino]-2-pyridinyl]cyclohexanecarbonyl]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-[5-[[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepine-8-carbonyl]amino]-2-pyridinyl]cyclohexanecarbonyl]amino]butanoate is CCCN(CCC)C(=O)C1=Cc2ccc(C(=O)Nc3ccc(C4CCC(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)CC4)nc3)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-[5-[[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepine-8-carbonyl]amino]-2-pyridinyl]cyclohexanecarbonyl]amino]butanoate?

The InChIKey is LCKKLWFMEBPULU-ZDWKKVCGSA-N. The full InChI is InChI=1S/C64H84N10O11/c1-5-31-73(32-6-2)63(83)48-35-46-23-24-47(36-54(46)71-56(65)37-48)61(81)70-49-25-26-52(69-39-49)44-19-21-45(22-20-44)60(80)67-29-11-14-59(79)85-40-43-17-15-42(16-18-43)34-55(76)53(13-10-30-68-64(66)84)72-62(82)51(41(3)4)38-50(75)12-8-7-9-33-74-57(77)27-28-58(74)78/h15-18,23-28,35-36,39,41,44-45,51,53H,5-14,19-22,29-34,37-38,40H2,1-4H3,(H2,65,71)(H,67,80)(H,70,81)(H,72,82)(H3,66,68,84)/t44?,45?,51-,53-/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-[5-[[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepine-8-carbonyl]amino]-2-pyridinyl]cyclohexanecarbonyl]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-[5-[[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepine-8-carbonyl]amino]-2-pyridinyl]cyclohexanecarbonyl]amino]butanoate has a molecular weight of 1169.43 g/mol, XLogP of 7.43, 33 rotatable bonds, 6 hydrogen bond donors, and 14 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-[5-[[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepine-8-carbonyl]amino]-2-pyridinyl]cyclohexanecarbonyl]amino]butanoate is sourced from PubChem (CID 159310015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).