(3S,4R)-3,4-diamino-N-[(3S)-3-amino-4-oxo-4-[[(2R)-1-oxo-1-(quinolin-3-ylamino)-3-[4-(trifluoromethyl)phenyl]propan-2-yl]amino]butyl]pyrrolidine-1-carboxamide

C28H33F3N8O3 — CID 46221895

IUPAC(3S,4R)-3,4-diamino-N-[(3S)-3-amino-4-oxo-4-[[(2R)-1-oxo-1-(quinolin-3-ylamino)-3-[4-(trifluoromethyl)phenyl]propan-2-yl]amino]butyl]pyrrolidine-1-carboxamide
SMILESN[C@@H]1CN(C(=O)NCC[C@H](N)C(=O)N[C@H](Cc2ccc(C(F)(F)F)cc2)C(=O)Nc2cnc3ccccc3c2)C[C@@H]1N
InChIInChI=1S/C28H33F3N8O3/c29-28(30,31)18-7-5-16(6-8-18)11-24(26(41)37-19-12-17-3-1-2-4-23(17)36-13-19)38-25(40)20(32)9-10-35-27(42)39-14-21(33)22(34)15-39/h1-8,12-13,20-22,24H,9-11,14-15,32-34H2,(H,35,42)(H,37,41)(H,38,40)/t20-,21-,22+,24+/m0/s1
InChIKeyFDGVQQWUFBSNLH-ZPFZUWPUSA-N
MW586.62 g/mol
LogP1.32
Rot. Bonds9

About (3S,4R)-3,4-diamino-N-[(3S)-3-amino-4-oxo-4-[[(2R)-1-oxo-1-(quinolin-3-ylamino)-3-[4-(trifluoromethyl)phenyl]propan-2-yl]amino]butyl]pyrrolidine-1-carboxamide

(3S,4R)-3,4-diamino-N-[(3S)-3-amino-4-oxo-4-[[(2R)-1-oxo-1-(quinolin-3-ylamino)-3-[4-(trifluoromethyl)phenyl]propan-2-yl]amino]butyl]pyrrolidine-1-carboxamide (PubChem CID 46221895) has the molecular formula C28H33F3N8O3 and a molecular weight of 586.62 g/mol. Its IUPAC name is (3S,4R)-3,4-diamino-N-[(3S)-3-amino-4-oxo-4-[[(2R)-1-oxo-1-(quinolin-3-ylamino)-3-[4-(trifluoromethyl)phenyl]propan-2-yl]amino]butyl]pyrrolidine-1-carboxamide.

Molecular Properties

Compound Name(3S,4R)-3,4-diamino-N-[(3S)-3-amino-4-oxo-4-[[(2R)-1-oxo-1-(quinolin-3-ylamino)-3-[4-(trifluoromethyl)phenyl]propan-2-yl]amino]butyl]pyrrolidine-1-carboxamide
PubChem CID46221895
Molecular FormulaC28H33F3N8O3
Molecular Weight586.62 g/mol
Exact Mass586.26
IUPAC Name(3S,4R)-3,4-diamino-N-[(3S)-3-amino-4-oxo-4-[[(2R)-1-oxo-1-(quinolin-3-ylamino)-3-[4-(trifluoromethyl)phenyl]propan-2-yl]amino]butyl]pyrrolidine-1-carboxamide
SMILESN[C@@H]1CN(C(=O)NCC[C@H](N)C(=O)N[C@H](Cc2ccc(C(F)(F)F)cc2)C(=O)Nc2cnc3ccccc3c2)C[C@@H]1N
InChIInChI=1S/C28H33F3N8O3/c29-28(30,31)18-7-5-16(6-8-18)11-24(26(41)37-19-12-17-3-1-2-4-23(17)36-13-19)38-25(40)20(32)9-10-35-27(42)39-14-21(33)22(34)15-39/h1-8,12-13,20-22,24H,9-11,14-15,32-34H2,(H,35,42)(H,37,41)(H,38,40)/t20-,21-,22+,24+/m0/s1
InChIKeyFDGVQQWUFBSNLH-ZPFZUWPUSA-N
XLogP1.32
TPSA181.49 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.62
LogP ≤ 51.32
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Analyze (3S,4R)-3,4-diamino-N-[(3S)-3-amino-4-oxo-4-[[(2R)-1-oxo-1-(quinolin-3-ylamino)-3-[4-(trifluoromethyl)phenyl]propan-2-yl]amino]butyl]pyrrolidine-1-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,4R)-3,4-diamino-N-[(3S)-3-amino-4-oxo-4-[[(2R)-1-oxo-1-(quinolin-3-ylamino)-3-[4-(trifluoromethyl)phenyl]propan-2-yl]amino]butyl]pyrrolidine-1-carboxamide?
The IUPAC name of (3S,4R)-3,4-diamino-N-[(3S)-3-amino-4-oxo-4-[[(2R)-1-oxo-1-(quinolin-3-ylamino)-3-[4-(trifluoromethyl)phenyl]propan-2-yl]amino]butyl]pyrrolidine-1-carboxamide (CID 46221895) is (3S,4R)-3,4-diamino-N-[(3S)-3-amino-4-oxo-4-[[(2R)-1-oxo-1-(quinolin-3-ylamino)-3-[4-(trifluoromethyl)phenyl]propan-2-yl]amino]butyl]pyrrolidine-1-carboxamide.
What is the SMILES notation for (3S,4R)-3,4-diamino-N-[(3S)-3-amino-4-oxo-4-[[(2R)-1-oxo-1-(quinolin-3-ylamino)-3-[4-(trifluoromethyl)phenyl]propan-2-yl]amino]butyl]pyrrolidine-1-carboxamide?
The canonical SMILES for (3S,4R)-3,4-diamino-N-[(3S)-3-amino-4-oxo-4-[[(2R)-1-oxo-1-(quinolin-3-ylamino)-3-[4-(trifluoromethyl)phenyl]propan-2-yl]amino]butyl]pyrrolidine-1-carboxamide is N[C@@H]1CN(C(=O)NCC[C@H](N)C(=O)N[C@H](Cc2ccc(C(F)(F)F)cc2)C(=O)Nc2cnc3ccccc3c2)C[C@@H]1N.
What is the InChIKey of (3S,4R)-3,4-diamino-N-[(3S)-3-amino-4-oxo-4-[[(2R)-1-oxo-1-(quinolin-3-ylamino)-3-[4-(trifluoromethyl)phenyl]propan-2-yl]amino]butyl]pyrrolidine-1-carboxamide?
The InChIKey is FDGVQQWUFBSNLH-ZPFZUWPUSA-N. The full InChI is InChI=1S/C28H33F3N8O3/c29-28(30,31)18-7-5-16(6-8-18)11-24(26(41)37-19-12-17-3-1-2-4-23(17)36-13-19)38-25(40)20(32)9-10-35-27(42)39-14-21(33)22(34)15-39/h1-8,12-13,20-22,24H,9-11,14-15,32-34H2,(H,35,42)(H,37,41)(H,38,40)/t20-,21-,22+,24+/m0/s1.
What are the key properties of (3S,4R)-3,4-diamino-N-[(3S)-3-amino-4-oxo-4-[[(2R)-1-oxo-1-(quinolin-3-ylamino)-3-[4-(trifluoromethyl)phenyl]propan-2-yl]amino]butyl]pyrrolidine-1-carboxamide?
(3S,4R)-3,4-diamino-N-[(3S)-3-amino-4-oxo-4-[[(2R)-1-oxo-1-(quinolin-3-ylamino)-3-[4-(trifluoromethyl)phenyl]propan-2-yl]amino]butyl]pyrrolidine-1-carboxamide has a molecular weight of 586.62 g/mol, XLogP of 1.32, 9 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-3,4-diamino-N-[(3S)-3-amino-4-oxo-4-[[(2R)-1-oxo-1-(quinolin-3-ylamino)-3-[4-(trifluoromethyl)phenyl]propan-2-yl]amino]butyl]pyrrolidine-1-carboxamide is sourced from PubChem (CID 46221895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).