(2S)-N-[6,6-difluoro-1-(hydrazinylmethylideneamino)-5-oxononan-4-yl]-1-[2-(methylamino)-3-phenylpropanoyl]pyrrolidine-2-carboxamide

C25H38F2N6O3 — CID 174367421

IUPAC(2S)-N-[6,6-difluoro-1-(hydrazinylmethylideneamino)-5-oxononan-4-yl]-1-[2-(methylamino)-3-phenylpropanoyl]pyrrolidine-2-carboxamide
SMILESCCCC(F)(F)C(=O)C(CCC/N=C/NN)NC(=O)[C@@H]1CCCN1C(=O)C(Cc1ccccc1)NC
InChIInChI=1S/C25H38F2N6O3/c1-3-13-25(26,27)22(34)19(11-7-14-30-17-31-28)32-23(35)21-12-8-15-33(21)24(36)20(29-2)16-18-9-5-4-6-10-18/h4-6,9-10,17,19-21,29H,3,7-8,11-16,28H2,1-2H3,(H,30,31)(H,32,35)/t19?,20?,21-/m0/s1
InChIKeyJYMWXJNKTYJAQV-CBNMVNINSA-N
MW508.61 g/mol
LogP1.57
Rot. Bonds15

About (2S)-N-[6,6-difluoro-1-(hydrazinylmethylideneamino)-5-oxononan-4-yl]-1-[2-(methylamino)-3-phenylpropanoyl]pyrrolidine-2-carboxamide

(2S)-N-[6,6-difluoro-1-(hydrazinylmethylideneamino)-5-oxononan-4-yl]-1-[2-(methylamino)-3-phenylpropanoyl]pyrrolidine-2-carboxamide (PubChem CID 174367421) has the molecular formula C25H38F2N6O3 and a molecular weight of 508.61 g/mol. Its IUPAC name is (2S)-N-[6,6-difluoro-1-(hydrazinylmethylideneamino)-5-oxononan-4-yl]-1-[2-(methylamino)-3-phenylpropanoyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-[6,6-difluoro-1-(hydrazinylmethylideneamino)-5-oxononan-4-yl]-1-[2-(methylamino)-3-phenylpropanoyl]pyrrolidine-2-carboxamide
PubChem CID174367421
Molecular FormulaC25H38F2N6O3
Molecular Weight508.61 g/mol
Exact Mass508.30
IUPAC Name(2S)-N-[6,6-difluoro-1-(hydrazinylmethylideneamino)-5-oxononan-4-yl]-1-[2-(methylamino)-3-phenylpropanoyl]pyrrolidine-2-carboxamide
SMILESCCCC(F)(F)C(=O)C(CCC/N=C/NN)NC(=O)[C@@H]1CCCN1C(=O)C(Cc1ccccc1)NC
InChIInChI=1S/C25H38F2N6O3/c1-3-13-25(26,27)22(34)19(11-7-14-30-17-31-28)32-23(35)21-12-8-15-33(21)24(36)20(29-2)16-18-9-5-4-6-10-18/h4-6,9-10,17,19-21,29H,3,7-8,11-16,28H2,1-2H3,(H,30,31)(H,32,35)/t19?,20?,21-/m0/s1
InChIKeyJYMWXJNKTYJAQV-CBNMVNINSA-N
XLogP1.57
TPSA128.92 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.61
LogP ≤ 51.57
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2S)-1-[(2S)-2-(deuteriomethylamino)-3-phenylpropanoyl]-N-[3,3-difluoro-1-[3-(hydrazinylmethylideneamino)phenyl]-2-oxohexyl]pyrrolidine-2-carboxamide
CID 142638151
(2S)-1-[(2R)-2-amino-3-phenylpropanoyl]-N-[(3S)-1-chloro-6-(hydrazinylmethylideneamino)-2-oxohexan-3-yl]pyrrolidine-2-carboxamide
CID 132993002
(2S)-1-[(2R)-2-(methylamino)-3-phenylpropanoyl]pyrrolidine-2-carboxylic acid
CID 10039116
[1-[2-[[6-(diaminomethylideneamino)-1-fluoro-2-oxohexan-3-yl]carbamoyl]pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamic acid
CID 135315657
[1-[(2S)-2-[[6-(diaminomethylideneamino)-1-fluoro-2-oxohexan-3-yl]carbamoyl]pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamic acid
CID 135315656
N-[1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-1-[2-(heptanoylamino)-3-phenylpropanoyl]piperidine-2-carboxamide;ethane
CID 143925178
(2S)-N-[(1S)-1-(4-aminocyclohexyl)-2,3-dioxopropyl]-1-[(2R)-2-(methylamino)-3-phenylpropanoyl]pyrrolidine-2-carboxamide
CID 10252806
(2S)-N-[(3S)-6-(diaminomethylideneamino)-2-oxohexan-3-yl]-1-[(2R)-3-phenyl-2-[(2-sulfanylacetyl)amino]propanoyl]pyrrolidine-2-carboxamide
CID 5288787
methyl (2S)-5-(diaminomethylideneamino)-2-[[(2S)-1-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]pentanoate
CID 134826542
1-[2-[[1-[2-amino-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carboxylic acid
CID 18246344
(2S)-2-[[(2S)-1-[(2S)-2-methyl-3-propanoylsulfanylpropanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoic acid
CID 3057917
(2S)-2-[[(2S)-1-[(2S)-2-aminopropanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoic acid
CID 11902969

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[6,6-difluoro-1-(hydrazinylmethylideneamino)-5-oxononan-4-yl]-1-[2-(methylamino)-3-phenylpropanoyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-N-[6,6-difluoro-1-(hydrazinylmethylideneamino)-5-oxononan-4-yl]-1-[2-(methylamino)-3-phenylpropanoyl]pyrrolidine-2-carboxamide (CID 174367421) is (2S)-N-[6,6-difluoro-1-(hydrazinylmethylideneamino)-5-oxononan-4-yl]-1-[2-(methylamino)-3-phenylpropanoyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-N-[6,6-difluoro-1-(hydrazinylmethylideneamino)-5-oxononan-4-yl]-1-[2-(methylamino)-3-phenylpropanoyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-N-[6,6-difluoro-1-(hydrazinylmethylideneamino)-5-oxononan-4-yl]-1-[2-(methylamino)-3-phenylpropanoyl]pyrrolidine-2-carboxamide is CCCC(F)(F)C(=O)C(CCC/N=C/NN)NC(=O)[C@@H]1CCCN1C(=O)C(Cc1ccccc1)NC.
What is the InChIKey of (2S)-N-[6,6-difluoro-1-(hydrazinylmethylideneamino)-5-oxononan-4-yl]-1-[2-(methylamino)-3-phenylpropanoyl]pyrrolidine-2-carboxamide?
The InChIKey is JYMWXJNKTYJAQV-CBNMVNINSA-N. The full InChI is InChI=1S/C25H38F2N6O3/c1-3-13-25(26,27)22(34)19(11-7-14-30-17-31-28)32-23(35)21-12-8-15-33(21)24(36)20(29-2)16-18-9-5-4-6-10-18/h4-6,9-10,17,19-21,29H,3,7-8,11-16,28H2,1-2H3,(H,30,31)(H,32,35)/t19?,20?,21-/m0/s1.
What are the key properties of (2S)-N-[6,6-difluoro-1-(hydrazinylmethylideneamino)-5-oxononan-4-yl]-1-[2-(methylamino)-3-phenylpropanoyl]pyrrolidine-2-carboxamide?
(2S)-N-[6,6-difluoro-1-(hydrazinylmethylideneamino)-5-oxononan-4-yl]-1-[2-(methylamino)-3-phenylpropanoyl]pyrrolidine-2-carboxamide has a molecular weight of 508.61 g/mol, XLogP of 1.57, 15 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[6,6-difluoro-1-(hydrazinylmethylideneamino)-5-oxononan-4-yl]-1-[2-(methylamino)-3-phenylpropanoyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 174367421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).