3-N-[(3S,5S)-5-[[(1R)-1-[(1S)-cyclohexa-2,4-dien-1-yl]ethyl]carbamoyl]-1-(3-methylpentanoyl)pyrrolidin-3-yl]-1-N-[(3S,5S)-1-[(3R)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]pentanoyl]-5-[(1-phenylethylamino)methyl]pyrrolidin-3-yl]benzene-1,3-dicarboxamide

C50H72N8O6 — CID 163442164

About 3-N-[(3S,5S)-5-[[(1R)-1-[(1S)-cyclohexa-2,4-dien-1-yl]ethyl]carbamoyl]-1-(3-methylpentanoyl)pyrrolidin-3-yl]-1-N-[(3S,5S)-1-[(3R)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]pentanoyl]-5-[(1-phenylethylamino)methyl]pyrrolidin-3-yl]benzene-1,3-dicarboxamide

3-N-[(3S,5S)-5-[[(1R)-1-[(1S)-cyclohexa-2,4-dien-1-yl]ethyl]carbamoyl]-1-(3-methylpentanoyl)pyrrolidin-3-yl]-1-N-[(3S,5S)-1-[(3R)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]pentanoyl]-5-[(1-phenylethylamino)methyl]pyrrolidin-3-yl]benzene-1,3-dicarboxamide (PubChem CID 163442164) has the molecular formula C50H72N8O6 and a molecular weight of 881.18 g/mol. Its IUPAC name is 3-N-[(3S,5S)-5-[[(1R)-1-[(1S)-cyclohexa-2,4-dien-1-yl]ethyl]carbamoyl]-1-(3-methylpentanoyl)pyrrolidin-3-yl]-1-N-[(3S,5S)-1-[(3R)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]pentanoyl]-5-[(1-phenylethylamino)methyl]pyrrolidin-3-yl]benzene-1,3-dicarboxamide.

Molecular Properties

• Compound Name: 3-N-[(3S,5S)-5-[[(1R)-1-[(1S)-cyclohexa-2,4-dien-1-yl]ethyl]carbamoyl]-1-(3-methylpentanoyl)pyrrolidin-3-yl]-1-N-[(3S,5S)-1-[(3R)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]pentanoyl]-5-[(1-phenylethylamino)methyl]pyrrolidin-3-yl]benzene-1,3-dicarboxamide
• PubChem CID: 163442164
• Molecular Formula: C50H72N8O6
• Molecular Weight: 881.18 g/mol
• Exact Mass: 880.56
• IUPAC Name: 3-N-[(3S,5S)-5-[[(1R)-1-[(1S)-cyclohexa-2,4-dien-1-yl]ethyl]carbamoyl]-1-(3-methylpentanoyl)pyrrolidin-3-yl]-1-N-[(3S,5S)-1-[(3R)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]pentanoyl]-5-[(1-phenylethylamino)methyl]pyrrolidin-3-yl]benzene-1,3-dicarboxamide
• SMILES: CCC(C)CC(=O)N1C[C@@H](NC(=O)c2cccc(C(=O)N[C@H]3C[C@@H](CNC(C)c4ccccc4)N(C(=O)C(NC(=O)[C@H](C)NC)[C@H](C)CC)C3)c2)C[C@H]1C(=O)N[C@H](C)[C@@H]1C=CC=CC1
• InChI: InChI=1S/C50H72N8O6/c1-9-31(3)24-44(59)58-30-41(27-43(58)49(63)53-34(6)37-20-15-12-16-21-37)55-48(62)39-23-17-22-38(25-39)47(61)54-40-26-42(28-52-33(5)36-18-13-11-14-19-36)57(29-40)50(64)45(32(4)10-2)56-46(60)35(7)51-8/h11-20,22-23,25,31-35,37,40-43,45,51-52H,9-10,21,24,26-30H2,1-8H3,(H,53,63)(H,54,61)(H,55,62)(H,56,60)/t31?,32-,33?,34-,35+,37-,40+,41+,42+,43+,45?/m1/s1
• InChIKey: AZKZFXUVXTZASW-AOKNTNDESA-N
• XLogP: 4.65
• TPSA: 181.08 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 20
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	881.18
LogP ≤ 5	4.65
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-N-[(3S,5S)-5-[[(1R)-1-[(1S)-cyclohexa-2,4-dien-1-yl]ethyl]carbamoyl]-1-(3-methylpentanoyl)pyrrolidin-3-yl]-1-N-[(3S,5S)-1-[(3R)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]pentanoyl]-5-[(1-phenylethylamino)methyl]pyrrolidin-3-yl]benzene-1,3-dicarboxamide?

The IUPAC name of 3-N-[(3S,5S)-5-[[(1R)-1-[(1S)-cyclohexa-2,4-dien-1-yl]ethyl]carbamoyl]-1-(3-methylpentanoyl)pyrrolidin-3-yl]-1-N-[(3S,5S)-1-[(3R)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]pentanoyl]-5-[(1-phenylethylamino)methyl]pyrrolidin-3-yl]benzene-1,3-dicarboxamide (CID 163442164) is 3-N-[(3S,5S)-5-[[(1R)-1-[(1S)-cyclohexa-2,4-dien-1-yl]ethyl]carbamoyl]-1-(3-methylpentanoyl)pyrrolidin-3-yl]-1-N-[(3S,5S)-1-[(3R)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]pentanoyl]-5-[(1-phenylethylamino)methyl]pyrrolidin-3-yl]benzene-1,3-dicarboxamide.

What is the SMILES notation for 3-N-[(3S,5S)-5-[[(1R)-1-[(1S)-cyclohexa-2,4-dien-1-yl]ethyl]carbamoyl]-1-(3-methylpentanoyl)pyrrolidin-3-yl]-1-N-[(3S,5S)-1-[(3R)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]pentanoyl]-5-[(1-phenylethylamino)methyl]pyrrolidin-3-yl]benzene-1,3-dicarboxamide?

The canonical SMILES for 3-N-[(3S,5S)-5-[[(1R)-1-[(1S)-cyclohexa-2,4-dien-1-yl]ethyl]carbamoyl]-1-(3-methylpentanoyl)pyrrolidin-3-yl]-1-N-[(3S,5S)-1-[(3R)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]pentanoyl]-5-[(1-phenylethylamino)methyl]pyrrolidin-3-yl]benzene-1,3-dicarboxamide is CCC(C)CC(=O)N1C[C@@H](NC(=O)c2cccc(C(=O)N[C@H]3C[C@@H](CNC(C)c4ccccc4)N(C(=O)C(NC(=O)[C@H](C)NC)[C@H](C)CC)C3)c2)C[C@H]1C(=O)N[C@H](C)[C@@H]1C=CC=CC1.

What is the InChIKey of 3-N-[(3S,5S)-5-[[(1R)-1-[(1S)-cyclohexa-2,4-dien-1-yl]ethyl]carbamoyl]-1-(3-methylpentanoyl)pyrrolidin-3-yl]-1-N-[(3S,5S)-1-[(3R)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]pentanoyl]-5-[(1-phenylethylamino)methyl]pyrrolidin-3-yl]benzene-1,3-dicarboxamide?

The InChIKey is AZKZFXUVXTZASW-AOKNTNDESA-N. The full InChI is InChI=1S/C50H72N8O6/c1-9-31(3)24-44(59)58-30-41(27-43(58)49(63)53-34(6)37-20-15-12-16-21-37)55-48(62)39-23-17-22-38(25-39)47(61)54-40-26-42(28-52-33(5)36-18-13-11-14-19-36)57(29-40)50(64)45(32(4)10-2)56-46(60)35(7)51-8/h11-20,22-23,25,31-35,37,40-43,45,51-52H,9-10,21,24,26-30H2,1-8H3,(H,53,63)(H,54,61)(H,55,62)(H,56,60)/t31?,32-,33?,34-,35+,37-,40+,41+,42+,43+,45?/m1/s1.

What are the key properties of 3-N-[(3S,5S)-5-[[(1R)-1-[(1S)-cyclohexa-2,4-dien-1-yl]ethyl]carbamoyl]-1-(3-methylpentanoyl)pyrrolidin-3-yl]-1-N-[(3S,5S)-1-[(3R)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]pentanoyl]-5-[(1-phenylethylamino)methyl]pyrrolidin-3-yl]benzene-1,3-dicarboxamide?

3-N-[(3S,5S)-5-[[(1R)-1-[(1S)-cyclohexa-2,4-dien-1-yl]ethyl]carbamoyl]-1-(3-methylpentanoyl)pyrrolidin-3-yl]-1-N-[(3S,5S)-1-[(3R)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]pentanoyl]-5-[(1-phenylethylamino)methyl]pyrrolidin-3-yl]benzene-1,3-dicarboxamide has a molecular weight of 881.18 g/mol, XLogP of 4.65, 20 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-N-[(3S,5S)-5-[[(1R)-1-[(1S)-cyclohexa-2,4-dien-1-yl]ethyl]carbamoyl]-1-(3-methylpentanoyl)pyrrolidin-3-yl]-1-N-[(3S,5S)-1-[(3R)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]pentanoyl]-5-[(1-phenylethylamino)methyl]pyrrolidin-3-yl]benzene-1,3-dicarboxamide is sourced from PubChem (CID 163442164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).