(2S)-2-amino-5-[(3S,4S)-3,4-diaminocyclopentyl]-5-oxo-N-[(2R)-1-oxo-1-(quinolin-3-ylamino)-3-[4-(trifluoromethoxy)phenyl]propan-2-yl]pentanamide

C29H33F3N6O4 — CID 69283406

IUPAC(2S)-2-amino-5-[(3S,4S)-3,4-diaminocyclopentyl]-5-oxo-N-[(2R)-1-oxo-1-(quinolin-3-ylamino)-3-[4-(trifluoromethoxy)phenyl]propan-2-yl]pentanamide
SMILESN[C@@H](CCC(=O)C1C[C@H](N)[C@@H](N)C1)C(=O)N[C@H](Cc1ccc(OC(F)(F)F)cc1)C(=O)Nc1cnc2ccccc2c1
InChIInChI=1S/C29H33F3N6O4/c30-29(31,32)42-20-7-5-16(6-8-20)11-25(28(41)37-19-12-17-3-1-2-4-24(17)36-15-19)38-27(40)21(33)9-10-26(39)18-13-22(34)23(35)14-18/h1-8,12,15,18,21-23,25H,9-11,13-14,33-35H2,(H,37,41)(H,38,40)/t21-,22-,23-,25+/m0/s1
InChIKeyMLVPGGVJBFKRFE-KELBGUDLSA-N
MW586.62 g/mol
LogP2.54
Rot. Bonds11

About (2S)-2-amino-5-[(3S,4S)-3,4-diaminocyclopentyl]-5-oxo-N-[(2R)-1-oxo-1-(quinolin-3-ylamino)-3-[4-(trifluoromethoxy)phenyl]propan-2-yl]pentanamide

(2S)-2-amino-5-[(3S,4S)-3,4-diaminocyclopentyl]-5-oxo-N-[(2R)-1-oxo-1-(quinolin-3-ylamino)-3-[4-(trifluoromethoxy)phenyl]propan-2-yl]pentanamide (PubChem CID 69283406) has the molecular formula C29H33F3N6O4 and a molecular weight of 586.62 g/mol. Its IUPAC name is (2S)-2-amino-5-[(3S,4S)-3,4-diaminocyclopentyl]-5-oxo-N-[(2R)-1-oxo-1-(quinolin-3-ylamino)-3-[4-(trifluoromethoxy)phenyl]propan-2-yl]pentanamide.

Molecular Properties

Compound Name(2S)-2-amino-5-[(3S,4S)-3,4-diaminocyclopentyl]-5-oxo-N-[(2R)-1-oxo-1-(quinolin-3-ylamino)-3-[4-(trifluoromethoxy)phenyl]propan-2-yl]pentanamide
PubChem CID69283406
Molecular FormulaC29H33F3N6O4
Molecular Weight586.62 g/mol
Exact Mass586.25
IUPAC Name(2S)-2-amino-5-[(3S,4S)-3,4-diaminocyclopentyl]-5-oxo-N-[(2R)-1-oxo-1-(quinolin-3-ylamino)-3-[4-(trifluoromethoxy)phenyl]propan-2-yl]pentanamide
SMILESN[C@@H](CCC(=O)C1C[C@H](N)[C@@H](N)C1)C(=O)N[C@H](Cc1ccc(OC(F)(F)F)cc1)C(=O)Nc1cnc2ccccc2c1
InChIInChI=1S/C29H33F3N6O4/c30-29(31,32)42-20-7-5-16(6-8-20)11-25(28(41)37-19-12-17-3-1-2-4-24(17)36-15-19)38-27(40)21(33)9-10-26(39)18-13-22(34)23(35)14-18/h1-8,12,15,18,21-23,25H,9-11,13-14,33-35H2,(H,37,41)(H,38,40)/t21-,22-,23-,25+/m0/s1
InChIKeyMLVPGGVJBFKRFE-KELBGUDLSA-N
XLogP2.54
TPSA175.45 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500586.62
LogP ≤ 52.54
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Analyze (2S)-2-amino-5-[(3S,4S)-3,4-diaminocyclopentyl]-5-oxo-N-[(2R)-1-oxo-1-(quinolin-3-ylamino)-3-[4-(trifluoromethoxy)phenyl]propan-2-yl]pentanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-5-[(3S,4S)-3,4-diaminocyclopentyl]-5-oxo-N-[(2R)-1-oxo-1-(quinolin-3-ylamino)-3-[4-(trifluoromethoxy)phenyl]propan-2-yl]pentanamide?
The IUPAC name of (2S)-2-amino-5-[(3S,4S)-3,4-diaminocyclopentyl]-5-oxo-N-[(2R)-1-oxo-1-(quinolin-3-ylamino)-3-[4-(trifluoromethoxy)phenyl]propan-2-yl]pentanamide (CID 69283406) is (2S)-2-amino-5-[(3S,4S)-3,4-diaminocyclopentyl]-5-oxo-N-[(2R)-1-oxo-1-(quinolin-3-ylamino)-3-[4-(trifluoromethoxy)phenyl]propan-2-yl]pentanamide.
What is the SMILES notation for (2S)-2-amino-5-[(3S,4S)-3,4-diaminocyclopentyl]-5-oxo-N-[(2R)-1-oxo-1-(quinolin-3-ylamino)-3-[4-(trifluoromethoxy)phenyl]propan-2-yl]pentanamide?
The canonical SMILES for (2S)-2-amino-5-[(3S,4S)-3,4-diaminocyclopentyl]-5-oxo-N-[(2R)-1-oxo-1-(quinolin-3-ylamino)-3-[4-(trifluoromethoxy)phenyl]propan-2-yl]pentanamide is N[C@@H](CCC(=O)C1C[C@H](N)[C@@H](N)C1)C(=O)N[C@H](Cc1ccc(OC(F)(F)F)cc1)C(=O)Nc1cnc2ccccc2c1.
What is the InChIKey of (2S)-2-amino-5-[(3S,4S)-3,4-diaminocyclopentyl]-5-oxo-N-[(2R)-1-oxo-1-(quinolin-3-ylamino)-3-[4-(trifluoromethoxy)phenyl]propan-2-yl]pentanamide?
The InChIKey is MLVPGGVJBFKRFE-KELBGUDLSA-N. The full InChI is InChI=1S/C29H33F3N6O4/c30-29(31,32)42-20-7-5-16(6-8-20)11-25(28(41)37-19-12-17-3-1-2-4-24(17)36-15-19)38-27(40)21(33)9-10-26(39)18-13-22(34)23(35)14-18/h1-8,12,15,18,21-23,25H,9-11,13-14,33-35H2,(H,37,41)(H,38,40)/t21-,22-,23-,25+/m0/s1.
What are the key properties of (2S)-2-amino-5-[(3S,4S)-3,4-diaminocyclopentyl]-5-oxo-N-[(2R)-1-oxo-1-(quinolin-3-ylamino)-3-[4-(trifluoromethoxy)phenyl]propan-2-yl]pentanamide?
(2S)-2-amino-5-[(3S,4S)-3,4-diaminocyclopentyl]-5-oxo-N-[(2R)-1-oxo-1-(quinolin-3-ylamino)-3-[4-(trifluoromethoxy)phenyl]propan-2-yl]pentanamide has a molecular weight of 586.62 g/mol, XLogP of 2.54, 11 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-5-[(3S,4S)-3,4-diaminocyclopentyl]-5-oxo-N-[(2R)-1-oxo-1-(quinolin-3-ylamino)-3-[4-(trifluoromethoxy)phenyl]propan-2-yl]pentanamide is sourced from PubChem (CID 69283406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).