3-N-[(3S)-5-[[(1S,2R)-1,3-dihydroxy-1-phenylpropan-2-yl]carbamoyl]-1-[3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-3-yl]-1-N-[(3S)-5-formylpyrrolidin-3-yl]benzene-1,3-dicarboxamide

C37H51N7O8 — CID 88947075

IUPAC3-N-[(3S)-5-[[(1S,2R)-1,3-dihydroxy-1-phenylpropan-2-yl]carbamoyl]-1-[3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-3-yl]-1-N-[(3S)-5-formylpyrrolidin-3-yl]benzene-1,3-dicarboxamide
SMILESCN[C@@H](C)C(=O)NC(C(=O)N1C[C@@H](NC(=O)c2cccc(C(=O)N[C@@H]3CNC(C=O)C3)c2)CC1C(=O)N[C@H](CO)[C@@H](O)c1ccccc1)C(C)(C)C
InChIInChI=1S/C37H51N7O8/c1-21(38-5)32(48)43-31(37(2,3)4)36(52)44-18-26(16-29(44)35(51)42-28(20-46)30(47)22-10-7-6-8-11-22)41-34(50)24-13-9-12-23(14-24)33(49)40-25-15-27(19-45)39-17-25/h6-14,19,21,25-31,38-39,46-47H,15-18,20H2,1-5H3,(H,40,49)(H,41,50)(H,42,51)(H,43,48)/t21-,25-,26-,27?,28+,29?,30-,31?/m0/s1
InChIKeyOWQVOLJJHAIUBR-OPHVQWHKSA-N
MW721.86 g/mol
LogP-0.61
Rot. Bonds14

About 3-N-[(3S)-5-[[(1S,2R)-1,3-dihydroxy-1-phenylpropan-2-yl]carbamoyl]-1-[3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-3-yl]-1-N-[(3S)-5-formylpyrrolidin-3-yl]benzene-1,3-dicarboxamide

3-N-[(3S)-5-[[(1S,2R)-1,3-dihydroxy-1-phenylpropan-2-yl]carbamoyl]-1-[3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-3-yl]-1-N-[(3S)-5-formylpyrrolidin-3-yl]benzene-1,3-dicarboxamide (PubChem CID 88947075) has the molecular formula C37H51N7O8 and a molecular weight of 721.86 g/mol. Its IUPAC name is 3-N-[(3S)-5-[[(1S,2R)-1,3-dihydroxy-1-phenylpropan-2-yl]carbamoyl]-1-[3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-3-yl]-1-N-[(3S)-5-formylpyrrolidin-3-yl]benzene-1,3-dicarboxamide.

Molecular Properties

Compound Name3-N-[(3S)-5-[[(1S,2R)-1,3-dihydroxy-1-phenylpropan-2-yl]carbamoyl]-1-[3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-3-yl]-1-N-[(3S)-5-formylpyrrolidin-3-yl]benzene-1,3-dicarboxamide
PubChem CID88947075
Molecular FormulaC37H51N7O8
Molecular Weight721.86 g/mol
Exact Mass721.38
IUPAC Name3-N-[(3S)-5-[[(1S,2R)-1,3-dihydroxy-1-phenylpropan-2-yl]carbamoyl]-1-[3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-3-yl]-1-N-[(3S)-5-formylpyrrolidin-3-yl]benzene-1,3-dicarboxamide
SMILESCN[C@@H](C)C(=O)NC(C(=O)N1C[C@@H](NC(=O)c2cccc(C(=O)N[C@@H]3CNC(C=O)C3)c2)CC1C(=O)N[C@H](CO)[C@@H](O)c1ccccc1)C(C)(C)C
InChIInChI=1S/C37H51N7O8/c1-21(38-5)32(48)43-31(37(2,3)4)36(52)44-18-26(16-29(44)35(51)42-28(20-46)30(47)22-10-7-6-8-11-22)41-34(50)24-13-9-12-23(14-24)33(49)40-25-15-27(19-45)39-17-25/h6-14,19,21,25-31,38-39,46-47H,15-18,20H2,1-5H3,(H,40,49)(H,41,50)(H,42,51)(H,43,48)/t21-,25-,26-,27?,28+,29?,30-,31?/m0/s1
InChIKeyOWQVOLJJHAIUBR-OPHVQWHKSA-N
XLogP-0.61
TPSA218.30 Ų
H-Bond Donors8
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500721.86
LogP ≤ 5-0.61
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-N-[(3S)-5-[[(1S,2R)-1,3-dihydroxy-1-phenylpropan-2-yl]carbamoyl]-1-[3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-3-yl]-1-N-[(3S)-5-formylpyrrolidin-3-yl]benzene-1,3-dicarboxamide?
The IUPAC name of 3-N-[(3S)-5-[[(1S,2R)-1,3-dihydroxy-1-phenylpropan-2-yl]carbamoyl]-1-[3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-3-yl]-1-N-[(3S)-5-formylpyrrolidin-3-yl]benzene-1,3-dicarboxamide (CID 88947075) is 3-N-[(3S)-5-[[(1S,2R)-1,3-dihydroxy-1-phenylpropan-2-yl]carbamoyl]-1-[3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-3-yl]-1-N-[(3S)-5-formylpyrrolidin-3-yl]benzene-1,3-dicarboxamide.
What is the SMILES notation for 3-N-[(3S)-5-[[(1S,2R)-1,3-dihydroxy-1-phenylpropan-2-yl]carbamoyl]-1-[3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-3-yl]-1-N-[(3S)-5-formylpyrrolidin-3-yl]benzene-1,3-dicarboxamide?
The canonical SMILES for 3-N-[(3S)-5-[[(1S,2R)-1,3-dihydroxy-1-phenylpropan-2-yl]carbamoyl]-1-[3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-3-yl]-1-N-[(3S)-5-formylpyrrolidin-3-yl]benzene-1,3-dicarboxamide is CN[C@@H](C)C(=O)NC(C(=O)N1C[C@@H](NC(=O)c2cccc(C(=O)N[C@@H]3CNC(C=O)C3)c2)CC1C(=O)N[C@H](CO)[C@@H](O)c1ccccc1)C(C)(C)C.
What is the InChIKey of 3-N-[(3S)-5-[[(1S,2R)-1,3-dihydroxy-1-phenylpropan-2-yl]carbamoyl]-1-[3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-3-yl]-1-N-[(3S)-5-formylpyrrolidin-3-yl]benzene-1,3-dicarboxamide?
The InChIKey is OWQVOLJJHAIUBR-OPHVQWHKSA-N. The full InChI is InChI=1S/C37H51N7O8/c1-21(38-5)32(48)43-31(37(2,3)4)36(52)44-18-26(16-29(44)35(51)42-28(20-46)30(47)22-10-7-6-8-11-22)41-34(50)24-13-9-12-23(14-24)33(49)40-25-15-27(19-45)39-17-25/h6-14,19,21,25-31,38-39,46-47H,15-18,20H2,1-5H3,(H,40,49)(H,41,50)(H,42,51)(H,43,48)/t21-,25-,26-,27?,28+,29?,30-,31?/m0/s1.
What are the key properties of 3-N-[(3S)-5-[[(1S,2R)-1,3-dihydroxy-1-phenylpropan-2-yl]carbamoyl]-1-[3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-3-yl]-1-N-[(3S)-5-formylpyrrolidin-3-yl]benzene-1,3-dicarboxamide?
3-N-[(3S)-5-[[(1S,2R)-1,3-dihydroxy-1-phenylpropan-2-yl]carbamoyl]-1-[3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-3-yl]-1-N-[(3S)-5-formylpyrrolidin-3-yl]benzene-1,3-dicarboxamide has a molecular weight of 721.86 g/mol, XLogP of -0.61, 14 rotatable bonds, 8 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-[(3S)-5-[[(1S,2R)-1,3-dihydroxy-1-phenylpropan-2-yl]carbamoyl]-1-[3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-3-yl]-1-N-[(3S)-5-formylpyrrolidin-3-yl]benzene-1,3-dicarboxamide is sourced from PubChem (CID 88947075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).