(2S,4S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-4-[[4-[[4-[2-[[(2S)-2-(methylamino)propanoyl]amino]-3-oxo-3-[(6R)-6-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)cyclohex-3-en-1-yl]propyl]phenoxy]methyl]benzoyl]amino]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)pyrrolidine-2-carboxamide

C63H80N8O8 — CID 131635728

About (2S,4S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-4-[[4-[[4-[2-[[(2S)-2-(methylamino)propanoyl]amino]-3-oxo-3-[(6R)-6-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)cyclohex-3-en-1-yl]propyl]phenoxy]methyl]benzoyl]amino]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)pyrrolidine-2-carboxamide

(2S,4S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-4-[[4-[[4-[2-[[(2S)-2-(methylamino)propanoyl]amino]-3-oxo-3-[(6R)-6-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)cyclohex-3-en-1-yl]propyl]phenoxy]methyl]benzoyl]amino]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)pyrrolidine-2-carboxamide (PubChem CID 131635728) has the molecular formula C63H80N8O8 and a molecular weight of 1077.38 g/mol. Its IUPAC name is (2S,4S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-4-[[4-[[4-[2-[[(2S)-2-(methylamino)propanoyl]amino]-3-oxo-3-[(6R)-6-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)cyclohex-3-en-1-yl]propyl]phenoxy]methyl]benzoyl]amino]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,4S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-4-[[4-[[4-[2-[[(2S)-2-(methylamino)propanoyl]amino]-3-oxo-3-[(6R)-6-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)cyclohex-3-en-1-yl]propyl]phenoxy]methyl]benzoyl]amino]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)pyrrolidine-2-carboxamide
• PubChem CID: 131635728
• Molecular Formula: C63H80N8O8
• Molecular Weight: 1077.38 g/mol
• Exact Mass: 1076.61
• IUPAC Name: (2S,4S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-4-[[4-[[4-[2-[[(2S)-2-(methylamino)propanoyl]amino]-3-oxo-3-[(6R)-6-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)cyclohex-3-en-1-yl]propyl]phenoxy]methyl]benzoyl]amino]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)pyrrolidine-2-carboxamide
• SMILES: CN[C@@H](C)C(=O)NC(Cc1ccc(OCc2ccc(C(=O)N[C@H]3C[C@@H](C(=O)NC4CCCc5ccccc54)N(C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)(C)C)C3)cc2)cc1)C(=O)C1CC=CC[C@H]1C(=O)NC1CCCc2ccccc21
• InChI: InChI=1S/C63H80N8O8/c1-38(64-6)57(73)69-53(55(72)49-22-12-13-23-50(49)60(76)67-51-24-14-18-42-16-8-10-20-47(42)51)34-40-28-32-46(33-29-40)79-37-41-26-30-44(31-27-41)59(75)66-45-35-54(61(77)68-52-25-15-19-43-17-9-11-21-48(43)52)71(36-45)62(78)56(63(3,4)5)70-58(74)39(2)65-7/h8-13,16-17,20-21,26-33,38-39,45,49-54,56,64-65H,14-15,18-19,22-25,34-37H2,1-7H3,(H,66,75)(H,67,76)(H,68,77)(H,69,73)(H,70,74)/t38-,39-,45-,49?,50+,51?,52?,53?,54-,56+/m0/s1
• InChIKey: MJRNRPHNOVZJQB-KXXBVNELSA-N
• XLogP: 6.28
• TPSA: 216.17 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 10
• Rotatable Bonds: 20
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1077.38
LogP ≤ 5	6.28
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S,4S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-4-[[4-[[4-[2-[[(2S)-2-(methylamino)propanoyl]amino]-3-oxo-3-[(6R)-6-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)cyclohex-3-en-1-yl]propyl]phenoxy]methyl]benzoyl]amino]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)pyrrolidine-2-carboxamide?

The IUPAC name of (2S,4S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-4-[[4-[[4-[2-[[(2S)-2-(methylamino)propanoyl]amino]-3-oxo-3-[(6R)-6-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)cyclohex-3-en-1-yl]propyl]phenoxy]methyl]benzoyl]amino]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)pyrrolidine-2-carboxamide (CID 131635728) is (2S,4S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-4-[[4-[[4-[2-[[(2S)-2-(methylamino)propanoyl]amino]-3-oxo-3-[(6R)-6-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)cyclohex-3-en-1-yl]propyl]phenoxy]methyl]benzoyl]amino]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S,4S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-4-[[4-[[4-[2-[[(2S)-2-(methylamino)propanoyl]amino]-3-oxo-3-[(6R)-6-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)cyclohex-3-en-1-yl]propyl]phenoxy]methyl]benzoyl]amino]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)pyrrolidine-2-carboxamide?

The canonical SMILES for (2S,4S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-4-[[4-[[4-[2-[[(2S)-2-(methylamino)propanoyl]amino]-3-oxo-3-[(6R)-6-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)cyclohex-3-en-1-yl]propyl]phenoxy]methyl]benzoyl]amino]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)pyrrolidine-2-carboxamide is CN[C@@H](C)C(=O)NC(Cc1ccc(OCc2ccc(C(=O)N[C@H]3C[C@@H](C(=O)NC4CCCc5ccccc54)N(C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)(C)C)C3)cc2)cc1)C(=O)C1CC=CC[C@H]1C(=O)NC1CCCc2ccccc21.

What is the InChIKey of (2S,4S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-4-[[4-[[4-[2-[[(2S)-2-(methylamino)propanoyl]amino]-3-oxo-3-[(6R)-6-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)cyclohex-3-en-1-yl]propyl]phenoxy]methyl]benzoyl]amino]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)pyrrolidine-2-carboxamide?

The InChIKey is MJRNRPHNOVZJQB-KXXBVNELSA-N. The full InChI is InChI=1S/C63H80N8O8/c1-38(64-6)57(73)69-53(55(72)49-22-12-13-23-50(49)60(76)67-51-24-14-18-42-16-8-10-20-47(42)51)34-40-28-32-46(33-29-40)79-37-41-26-30-44(31-27-41)59(75)66-45-35-54(61(77)68-52-25-15-19-43-17-9-11-21-48(43)52)71(36-45)62(78)56(63(3,4)5)70-58(74)39(2)65-7/h8-13,16-17,20-21,26-33,38-39,45,49-54,56,64-65H,14-15,18-19,22-25,34-37H2,1-7H3,(H,66,75)(H,67,76)(H,68,77)(H,69,73)(H,70,74)/t38-,39-,45-,49?,50+,51?,52?,53?,54-,56+/m0/s1.

What are the key properties of (2S,4S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-4-[[4-[[4-[2-[[(2S)-2-(methylamino)propanoyl]amino]-3-oxo-3-[(6R)-6-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)cyclohex-3-en-1-yl]propyl]phenoxy]methyl]benzoyl]amino]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)pyrrolidine-2-carboxamide?

(2S,4S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-4-[[4-[[4-[2-[[(2S)-2-(methylamino)propanoyl]amino]-3-oxo-3-[(6R)-6-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)cyclohex-3-en-1-yl]propyl]phenoxy]methyl]benzoyl]amino]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)pyrrolidine-2-carboxamide has a molecular weight of 1077.38 g/mol, XLogP of 6.28, 20 rotatable bonds, 7 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-4-[[4-[[4-[2-[[(2S)-2-(methylamino)propanoyl]amino]-3-oxo-3-[(6R)-6-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)cyclohex-3-en-1-yl]propyl]phenoxy]methyl]benzoyl]amino]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 131635728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).