4-N-[(3S,5S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)pyrrolidin-3-yl]-1-N-[(3S,5S)-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]but-3-enoyl]-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]benzene-1,4-dicarboxamide

C57H76N10O8 — CID 89162384

About 4-N-[(3S,5S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)pyrrolidin-3-yl]-1-N-[(3S,5S)-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]but-3-enoyl]-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]benzene-1,4-dicarboxamide

4-N-[(3S,5S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)pyrrolidin-3-yl]-1-N-[(3S,5S)-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]but-3-enoyl]-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]benzene-1,4-dicarboxamide (PubChem CID 89162384) has the molecular formula C57H76N10O8 and a molecular weight of 1029.30 g/mol. Its IUPAC name is 4-N-[(3S,5S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)pyrrolidin-3-yl]-1-N-[(3S,5S)-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]but-3-enoyl]-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]benzene-1,4-dicarboxamide.

Molecular Properties

• Compound Name: 4-N-[(3S,5S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)pyrrolidin-3-yl]-1-N-[(3S,5S)-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]but-3-enoyl]-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]benzene-1,4-dicarboxamide
• PubChem CID: 89162384
• Molecular Formula: C57H76N10O8
• Molecular Weight: 1029.30 g/mol
• Exact Mass: 1028.58
• IUPAC Name: 4-N-[(3S,5S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)pyrrolidin-3-yl]-1-N-[(3S,5S)-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]but-3-enoyl]-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]benzene-1,4-dicarboxamide
• SMILES: C=C(C)[C@H](NC(=O)[C@H](C)NC)C(=O)N1C[C@@H](NC(=O)c2ccc(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)C[C@H]1C(=O)N[C@@H]1CCCc2ccccc21
• InChI: InChI=1S/C57H76N10O8/c1-32(2)47(64-49(68)33(3)58-8)55(74)66-30-39(28-45(66)53(72)62-43-22-14-18-35-16-10-12-20-41(35)43)60-51(70)37-24-26-38(27-25-37)52(71)61-40-29-46(54(73)63-44-23-15-19-36-17-11-13-21-42(36)44)67(31-40)56(75)48(57(5,6)7)65-50(69)34(4)59-9/h10-13,16-17,20-21,24-27,33-34,39-40,43-48,58-59H,1,14-15,18-19,22-23,28-31H2,2-9H3,(H,60,70)(H,61,71)(H,62,72)(H,63,73)(H,64,68)(H,65,69)/t33-,34-,39-,40-,43+,44?,45-,46-,47-,48+/m0/s1
• InChIKey: ZCIWESGKHOYZNZ-WHVWADNQSA-N
• XLogP: 3.28
• TPSA: 239.28 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 10
• Rotatable Bonds: 17
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1029.30
LogP ≤ 5	3.28
H-Bond Donors ≤ 5	8
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 4-N-[(3S,5S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)pyrrolidin-3-yl]-1-N-[(3S,5S)-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]but-3-enoyl]-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]benzene-1,4-dicarboxamide?

The IUPAC name of 4-N-[(3S,5S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)pyrrolidin-3-yl]-1-N-[(3S,5S)-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]but-3-enoyl]-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]benzene-1,4-dicarboxamide (CID 89162384) is 4-N-[(3S,5S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)pyrrolidin-3-yl]-1-N-[(3S,5S)-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]but-3-enoyl]-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]benzene-1,4-dicarboxamide.

What is the SMILES notation for 4-N-[(3S,5S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)pyrrolidin-3-yl]-1-N-[(3S,5S)-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]but-3-enoyl]-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]benzene-1,4-dicarboxamide?

The canonical SMILES for 4-N-[(3S,5S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)pyrrolidin-3-yl]-1-N-[(3S,5S)-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]but-3-enoyl]-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]benzene-1,4-dicarboxamide is C=C(C)[C@H](NC(=O)[C@H](C)NC)C(=O)N1C[C@@H](NC(=O)c2ccc(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)C[C@H]1C(=O)N[C@@H]1CCCc2ccccc21.

What is the InChIKey of 4-N-[(3S,5S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)pyrrolidin-3-yl]-1-N-[(3S,5S)-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]but-3-enoyl]-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]benzene-1,4-dicarboxamide?

The InChIKey is ZCIWESGKHOYZNZ-WHVWADNQSA-N. The full InChI is InChI=1S/C57H76N10O8/c1-32(2)47(64-49(68)33(3)58-8)55(74)66-30-39(28-45(66)53(72)62-43-22-14-18-35-16-10-12-20-41(35)43)60-51(70)37-24-26-38(27-25-37)52(71)61-40-29-46(54(73)63-44-23-15-19-36-17-11-13-21-42(36)44)67(31-40)56(75)48(57(5,6)7)65-50(69)34(4)59-9/h10-13,16-17,20-21,24-27,33-34,39-40,43-48,58-59H,1,14-15,18-19,22-23,28-31H2,2-9H3,(H,60,70)(H,61,71)(H,62,72)(H,63,73)(H,64,68)(H,65,69)/t33-,34-,39-,40-,43+,44?,45-,46-,47-,48+/m0/s1.

What are the key properties of 4-N-[(3S,5S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)pyrrolidin-3-yl]-1-N-[(3S,5S)-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]but-3-enoyl]-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]benzene-1,4-dicarboxamide?

4-N-[(3S,5S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)pyrrolidin-3-yl]-1-N-[(3S,5S)-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]but-3-enoyl]-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]benzene-1,4-dicarboxamide has a molecular weight of 1029.30 g/mol, XLogP of 3.28, 17 rotatable bonds, 8 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-N-[(3S,5S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)pyrrolidin-3-yl]-1-N-[(3S,5S)-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]but-3-enoyl]-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]benzene-1,4-dicarboxamide is sourced from PubChem (CID 89162384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).