(4S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-4-[[4-[[4-[[[[(2S)-2-(methylamino)propanoyl]amino]-[(1S,2R)-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]cyclohexanecarbonyl]amino]methyl]phenoxy]methyl]benzoyl]amino]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide

C62H81N9O8 — CID 90069626

About (4S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-4-[[4-[[4-[[[[(2S)-2-(methylamino)propanoyl]amino]-[(1S,2R)-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]cyclohexanecarbonyl]amino]methyl]phenoxy]methyl]benzoyl]amino]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide

(4S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-4-[[4-[[4-[[[[(2S)-2-(methylamino)propanoyl]amino]-[(1S,2R)-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]cyclohexanecarbonyl]amino]methyl]phenoxy]methyl]benzoyl]amino]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide (PubChem CID 90069626) has the molecular formula C62H81N9O8 and a molecular weight of 1080.38 g/mol. Its IUPAC name is (4S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-4-[[4-[[4-[[[[(2S)-2-(methylamino)propanoyl]amino]-[(1S,2R)-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]cyclohexanecarbonyl]amino]methyl]phenoxy]methyl]benzoyl]amino]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (4S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-4-[[4-[[4-[[[[(2S)-2-(methylamino)propanoyl]amino]-[(1S,2R)-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]cyclohexanecarbonyl]amino]methyl]phenoxy]methyl]benzoyl]amino]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide
• PubChem CID: 90069626
• Molecular Formula: C62H81N9O8
• Molecular Weight: 1080.38 g/mol
• Exact Mass: 1079.62
• IUPAC Name: (4S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-4-[[4-[[4-[[[[(2S)-2-(methylamino)propanoyl]amino]-[(1S,2R)-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]cyclohexanecarbonyl]amino]methyl]phenoxy]methyl]benzoyl]amino]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide
• SMILES: CN[C@@H](C)C(=O)N[C@H](C(=O)N1C[C@@H](NC(=O)c2ccc(COc3ccc(CN(NC(=O)[C@H](C)NC)C(=O)[C@H]4CCCC[C@H]4C(=O)N[C@@H]4CCCc5ccccc54)cc3)cc2)CC1C(=O)N[C@@H]1CCCc2ccccc21)C(C)(C)C
• InChI: InChI=1S/C62H81N9O8/c1-38(63-6)55(72)68-54(62(3,4)5)61(78)70-36-45(34-53(70)59(76)67-52-25-15-19-43-17-9-11-21-48(43)52)65-57(74)44-30-26-41(27-31-44)37-79-46-32-28-40(29-33-46)35-71(69-56(73)39(2)64-7)60(77)50-23-13-12-22-49(50)58(75)66-51-24-14-18-42-16-8-10-20-47(42)51/h8-11,16-17,20-21,26-33,38-39,45,49-54,63-64H,12-15,18-19,22-25,34-37H2,1-7H3,(H,65,74)(H,66,75)(H,67,76)(H,68,72)(H,69,73)/t38-,39-,45-,49+,50-,51+,52+,53?,54+/m0/s1
• InChIKey: ZNXRDQOMLFCSOT-IAPIUCDOSA-N
• XLogP: 6.27
• TPSA: 219.41 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 10
• Rotatable Bonds: 18
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1080.38
LogP ≤ 5	6.27
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-4-[[4-[[4-[[[[(2S)-2-(methylamino)propanoyl]amino]-[(1S,2R)-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]cyclohexanecarbonyl]amino]methyl]phenoxy]methyl]benzoyl]amino]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide?

The IUPAC name of (4S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-4-[[4-[[4-[[[[(2S)-2-(methylamino)propanoyl]amino]-[(1S,2R)-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]cyclohexanecarbonyl]amino]methyl]phenoxy]methyl]benzoyl]amino]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide (CID 90069626) is (4S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-4-[[4-[[4-[[[[(2S)-2-(methylamino)propanoyl]amino]-[(1S,2R)-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]cyclohexanecarbonyl]amino]methyl]phenoxy]methyl]benzoyl]amino]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (4S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-4-[[4-[[4-[[[[(2S)-2-(methylamino)propanoyl]amino]-[(1S,2R)-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]cyclohexanecarbonyl]amino]methyl]phenoxy]methyl]benzoyl]amino]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide?

The canonical SMILES for (4S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-4-[[4-[[4-[[[[(2S)-2-(methylamino)propanoyl]amino]-[(1S,2R)-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]cyclohexanecarbonyl]amino]methyl]phenoxy]methyl]benzoyl]amino]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide is CN[C@@H](C)C(=O)N[C@H](C(=O)N1C[C@@H](NC(=O)c2ccc(COc3ccc(CN(NC(=O)[C@H](C)NC)C(=O)[C@H]4CCCC[C@H]4C(=O)N[C@@H]4CCCc5ccccc54)cc3)cc2)CC1C(=O)N[C@@H]1CCCc2ccccc21)C(C)(C)C.

What is the InChIKey of (4S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-4-[[4-[[4-[[[[(2S)-2-(methylamino)propanoyl]amino]-[(1S,2R)-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]cyclohexanecarbonyl]amino]methyl]phenoxy]methyl]benzoyl]amino]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide?

The InChIKey is ZNXRDQOMLFCSOT-IAPIUCDOSA-N. The full InChI is InChI=1S/C62H81N9O8/c1-38(63-6)55(72)68-54(62(3,4)5)61(78)70-36-45(34-53(70)59(76)67-52-25-15-19-43-17-9-11-21-48(43)52)65-57(74)44-30-26-41(27-31-44)37-79-46-32-28-40(29-33-46)35-71(69-56(73)39(2)64-7)60(77)50-23-13-12-22-49(50)58(75)66-51-24-14-18-42-16-8-10-20-47(42)51/h8-11,16-17,20-21,26-33,38-39,45,49-54,63-64H,12-15,18-19,22-25,34-37H2,1-7H3,(H,65,74)(H,66,75)(H,67,76)(H,68,72)(H,69,73)/t38-,39-,45-,49+,50-,51+,52+,53?,54+/m0/s1.

What are the key properties of (4S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-4-[[4-[[4-[[[[(2S)-2-(methylamino)propanoyl]amino]-[(1S,2R)-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]cyclohexanecarbonyl]amino]methyl]phenoxy]methyl]benzoyl]amino]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide?

(4S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-4-[[4-[[4-[[[[(2S)-2-(methylamino)propanoyl]amino]-[(1S,2R)-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]cyclohexanecarbonyl]amino]methyl]phenoxy]methyl]benzoyl]amino]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide has a molecular weight of 1080.38 g/mol, XLogP of 6.27, 18 rotatable bonds, 7 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-4-[[4-[[4-[[[[(2S)-2-(methylamino)propanoyl]amino]-[(1S,2R)-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]cyclohexanecarbonyl]amino]methyl]phenoxy]methyl]benzoyl]amino]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 90069626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).