N,N'-bis[(3S,5S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-[[(1R)-1-phenylethyl]carbamoyl]pyrrolidin-3-yl]but-2-enediamide

C50H74N10O8 — CID 123178992

About N,N'-bis[(3S,5S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-[[(1R)-1-phenylethyl]carbamoyl]pyrrolidin-3-yl]but-2-enediamide

N,N'-bis[(3S,5S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-[[(1R)-1-phenylethyl]carbamoyl]pyrrolidin-3-yl]but-2-enediamide (PubChem CID 123178992) has the molecular formula C50H74N10O8 and a molecular weight of 943.20 g/mol. Its IUPAC name is N,N'-bis[(3S,5S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-[[(1R)-1-phenylethyl]carbamoyl]pyrrolidin-3-yl]but-2-enediamide.

Molecular Properties

• Compound Name: N,N'-bis[(3S,5S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-[[(1R)-1-phenylethyl]carbamoyl]pyrrolidin-3-yl]but-2-enediamide
• PubChem CID: 123178992
• Molecular Formula: C50H74N10O8
• Molecular Weight: 943.20 g/mol
• Exact Mass: 942.57
• IUPAC Name: N,N'-bis[(3S,5S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-[[(1R)-1-phenylethyl]carbamoyl]pyrrolidin-3-yl]but-2-enediamide
• SMILES: CN[C@@H](C)C(=O)N[C@H](C(=O)N1C[C@@H](NC(=O)C=CC(=O)N[C@H]2C[C@@H](C(=O)N[C@H](C)c3ccccc3)N(C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)(C)C)C2)C[C@H]1C(=O)N[C@H](C)c1ccccc1)C(C)(C)C
• InChI: InChI=1S/C50H74N10O8/c1-29(33-19-15-13-16-20-33)53-45(65)37-25-35(27-59(37)47(67)41(49(5,6)7)57-43(63)31(3)51-11)55-39(61)23-24-40(62)56-36-26-38(46(66)54-30(2)34-21-17-14-18-22-34)60(28-36)48(68)42(50(8,9)10)58-44(64)32(4)52-12/h13-24,29-32,35-38,41-42,51-52H,25-28H2,1-12H3,(H,53,65)(H,54,66)(H,55,61)(H,56,62)(H,57,63)(H,58,64)/t29-,30-,31+,32+,35+,36+,37+,38+,41-,42-/m1/s1
• InChIKey: HTCHMMQNEYHHDU-PRIAXVNKSA-N
• XLogP: 1.75
• TPSA: 239.28 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 10
• Rotatable Bonds: 18
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	943.20
LogP ≤ 5	1.75
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N,N'-bis[(3S,5S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-[[(1R)-1-phenylethyl]carbamoyl]pyrrolidin-3-yl]but-2-enediamide?

The IUPAC name of N,N'-bis[(3S,5S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-[[(1R)-1-phenylethyl]carbamoyl]pyrrolidin-3-yl]but-2-enediamide (CID 123178992) is N,N'-bis[(3S,5S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-[[(1R)-1-phenylethyl]carbamoyl]pyrrolidin-3-yl]but-2-enediamide.

What is the SMILES notation for N,N'-bis[(3S,5S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-[[(1R)-1-phenylethyl]carbamoyl]pyrrolidin-3-yl]but-2-enediamide?

The canonical SMILES for N,N'-bis[(3S,5S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-[[(1R)-1-phenylethyl]carbamoyl]pyrrolidin-3-yl]but-2-enediamide is CN[C@@H](C)C(=O)N[C@H](C(=O)N1C[C@@H](NC(=O)C=CC(=O)N[C@H]2C[C@@H](C(=O)N[C@H](C)c3ccccc3)N(C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)(C)C)C2)C[C@H]1C(=O)N[C@H](C)c1ccccc1)C(C)(C)C.

What is the InChIKey of N,N'-bis[(3S,5S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-[[(1R)-1-phenylethyl]carbamoyl]pyrrolidin-3-yl]but-2-enediamide?

The InChIKey is HTCHMMQNEYHHDU-PRIAXVNKSA-N. The full InChI is InChI=1S/C50H74N10O8/c1-29(33-19-15-13-16-20-33)53-45(65)37-25-35(27-59(37)47(67)41(49(5,6)7)57-43(63)31(3)51-11)55-39(61)23-24-40(62)56-36-26-38(46(66)54-30(2)34-21-17-14-18-22-34)60(28-36)48(68)42(50(8,9)10)58-44(64)32(4)52-12/h13-24,29-32,35-38,41-42,51-52H,25-28H2,1-12H3,(H,53,65)(H,54,66)(H,55,61)(H,56,62)(H,57,63)(H,58,64)/t29-,30-,31+,32+,35+,36+,37+,38+,41-,42-/m1/s1.

What are the key properties of N,N'-bis[(3S,5S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-[[(1R)-1-phenylethyl]carbamoyl]pyrrolidin-3-yl]but-2-enediamide?

N,N'-bis[(3S,5S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-[[(1R)-1-phenylethyl]carbamoyl]pyrrolidin-3-yl]but-2-enediamide has a molecular weight of 943.20 g/mol, XLogP of 1.75, 18 rotatable bonds, 8 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N,N'-bis[(3S,5S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-[[(1R)-1-phenylethyl]carbamoyl]pyrrolidin-3-yl]but-2-enediamide is sourced from PubChem (CID 123178992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).