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

C28H32F3N7O4 — CID 59366737

IUPAC(2S)-2-amino-5-[(3S,4S)-3,4-diaminopyrrolidin-1-yl]-5-oxo-N-[(2R)-1-oxo-1-(quinolin-3-ylamino)-3-[4-(trifluoromethoxy)phenyl]propan-2-yl]pentanamide
SMILESN[C@@H](CCC(=O)N1C[C@H](N)[C@@H](N)C1)C(=O)N[C@H](Cc1ccc(OC(F)(F)F)cc1)C(=O)Nc1cnc2ccccc2c1
InChIInChI=1S/C28H32F3N7O4/c29-28(30,31)42-19-7-5-16(6-8-19)11-24(27(41)36-18-12-17-3-1-2-4-23(17)35-13-18)37-26(40)20(32)9-10-25(39)38-14-21(33)22(34)15-38/h1-8,12-13,20-22,24H,9-11,14-15,32-34H2,(H,36,41)(H,37,40)/t20-,21-,22-,24+/m0/s1
InChIKeyNFZBLXUIIMNDRU-GRSYGWAWSA-N
MW587.60 g/mol
LogP1.40
Rot. Bonds10

About (2S)-2-amino-5-[(3S,4S)-3,4-diaminopyrrolidin-1-yl]-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-diaminopyrrolidin-1-yl]-5-oxo-N-[(2R)-1-oxo-1-(quinolin-3-ylamino)-3-[4-(trifluoromethoxy)phenyl]propan-2-yl]pentanamide (PubChem CID 59366737) has the molecular formula C28H32F3N7O4 and a molecular weight of 587.60 g/mol. Its IUPAC name is (2S)-2-amino-5-[(3S,4S)-3,4-diaminopyrrolidin-1-yl]-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-diaminopyrrolidin-1-yl]-5-oxo-N-[(2R)-1-oxo-1-(quinolin-3-ylamino)-3-[4-(trifluoromethoxy)phenyl]propan-2-yl]pentanamide
PubChem CID59366737
Molecular FormulaC28H32F3N7O4
Molecular Weight587.60 g/mol
Exact Mass587.25
IUPAC Name(2S)-2-amino-5-[(3S,4S)-3,4-diaminopyrrolidin-1-yl]-5-oxo-N-[(2R)-1-oxo-1-(quinolin-3-ylamino)-3-[4-(trifluoromethoxy)phenyl]propan-2-yl]pentanamide
SMILESN[C@@H](CCC(=O)N1C[C@H](N)[C@@H](N)C1)C(=O)N[C@H](Cc1ccc(OC(F)(F)F)cc1)C(=O)Nc1cnc2ccccc2c1
InChIInChI=1S/C28H32F3N7O4/c29-28(30,31)42-19-7-5-16(6-8-19)11-24(27(41)36-18-12-17-3-1-2-4-23(17)35-13-18)37-26(40)20(32)9-10-25(39)38-14-21(33)22(34)15-38/h1-8,12-13,20-22,24H,9-11,14-15,32-34H2,(H,36,41)(H,37,40)/t20-,21-,22-,24+/m0/s1
InChIKeyNFZBLXUIIMNDRU-GRSYGWAWSA-N
XLogP1.40
TPSA178.69 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500587.60
LogP ≤ 51.40
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Analyze (2S)-2-amino-5-[(3S,4S)-3,4-diaminopyrrolidin-1-yl]-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-diaminopyrrolidin-1-yl]-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-diaminopyrrolidin-1-yl]-5-oxo-N-[(2R)-1-oxo-1-(quinolin-3-ylamino)-3-[4-(trifluoromethoxy)phenyl]propan-2-yl]pentanamide (CID 59366737) is (2S)-2-amino-5-[(3S,4S)-3,4-diaminopyrrolidin-1-yl]-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-diaminopyrrolidin-1-yl]-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-diaminopyrrolidin-1-yl]-5-oxo-N-[(2R)-1-oxo-1-(quinolin-3-ylamino)-3-[4-(trifluoromethoxy)phenyl]propan-2-yl]pentanamide is N[C@@H](CCC(=O)N1C[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-diaminopyrrolidin-1-yl]-5-oxo-N-[(2R)-1-oxo-1-(quinolin-3-ylamino)-3-[4-(trifluoromethoxy)phenyl]propan-2-yl]pentanamide?
The InChIKey is NFZBLXUIIMNDRU-GRSYGWAWSA-N. The full InChI is InChI=1S/C28H32F3N7O4/c29-28(30,31)42-19-7-5-16(6-8-19)11-24(27(41)36-18-12-17-3-1-2-4-23(17)35-13-18)37-26(40)20(32)9-10-25(39)38-14-21(33)22(34)15-38/h1-8,12-13,20-22,24H,9-11,14-15,32-34H2,(H,36,41)(H,37,40)/t20-,21-,22-,24+/m0/s1.
What are the key properties of (2S)-2-amino-5-[(3S,4S)-3,4-diaminopyrrolidin-1-yl]-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-diaminopyrrolidin-1-yl]-5-oxo-N-[(2R)-1-oxo-1-(quinolin-3-ylamino)-3-[4-(trifluoromethoxy)phenyl]propan-2-yl]pentanamide has a molecular weight of 587.60 g/mol, XLogP of 1.40, 10 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-diaminopyrrolidin-1-yl]-5-oxo-N-[(2R)-1-oxo-1-(quinolin-3-ylamino)-3-[4-(trifluoromethoxy)phenyl]propan-2-yl]pentanamide is sourced from PubChem (CID 59366737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).