(2S)-N-[(3S)-6-(diaminomethylideneamino)-1-fluoro-2-oxohexan-3-yl]-1-[(2S)-3-methyl-2-[[4-(trifluoromethyl)benzoyl]amino]butanoyl]pyrrolidine-2-carboxamide

C25H34F4N6O4 — CID 126679674

IUPAC(2S)-N-[(3S)-6-(diaminomethylideneamino)-1-fluoro-2-oxohexan-3-yl]-1-[(2S)-3-methyl-2-[[4-(trifluoromethyl)benzoyl]amino]butanoyl]pyrrolidine-2-carboxamide
SMILESCC(C)[C@H](NC(=O)c1ccc(C(F)(F)F)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCN=C(N)N)C(=O)CF
InChIInChI=1S/C25H34F4N6O4/c1-14(2)20(34-21(37)15-7-9-16(10-8-15)25(27,28)29)23(39)35-12-4-6-18(35)22(38)33-17(19(36)13-26)5-3-11-32-24(30)31/h7-10,14,17-18,20H,3-6,11-13H2,1-2H3,(H,33,38)(H,34,37)(H4,30,31,32)/t17-,18-,20-/m0/s1
InChIKeyJZEJQZHORPNVQS-BJLQDIEVSA-N
MW558.58 g/mol
LogP1.53
Rot. Bonds12

About (2S)-N-[(3S)-6-(diaminomethylideneamino)-1-fluoro-2-oxohexan-3-yl]-1-[(2S)-3-methyl-2-[[4-(trifluoromethyl)benzoyl]amino]butanoyl]pyrrolidine-2-carboxamide

(2S)-N-[(3S)-6-(diaminomethylideneamino)-1-fluoro-2-oxohexan-3-yl]-1-[(2S)-3-methyl-2-[[4-(trifluoromethyl)benzoyl]amino]butanoyl]pyrrolidine-2-carboxamide (PubChem CID 126679674) has the molecular formula C25H34F4N6O4 and a molecular weight of 558.58 g/mol. Its IUPAC name is (2S)-N-[(3S)-6-(diaminomethylideneamino)-1-fluoro-2-oxohexan-3-yl]-1-[(2S)-3-methyl-2-[[4-(trifluoromethyl)benzoyl]amino]butanoyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-[(3S)-6-(diaminomethylideneamino)-1-fluoro-2-oxohexan-3-yl]-1-[(2S)-3-methyl-2-[[4-(trifluoromethyl)benzoyl]amino]butanoyl]pyrrolidine-2-carboxamide
PubChem CID126679674
Molecular FormulaC25H34F4N6O4
Molecular Weight558.58 g/mol
Exact Mass558.26
IUPAC Name(2S)-N-[(3S)-6-(diaminomethylideneamino)-1-fluoro-2-oxohexan-3-yl]-1-[(2S)-3-methyl-2-[[4-(trifluoromethyl)benzoyl]amino]butanoyl]pyrrolidine-2-carboxamide
SMILESCC(C)[C@H](NC(=O)c1ccc(C(F)(F)F)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCN=C(N)N)C(=O)CF
InChIInChI=1S/C25H34F4N6O4/c1-14(2)20(34-21(37)15-7-9-16(10-8-15)25(27,28)29)23(39)35-12-4-6-18(35)22(38)33-17(19(36)13-26)5-3-11-32-24(30)31/h7-10,14,17-18,20H,3-6,11-13H2,1-2H3,(H,33,38)(H,34,37)(H4,30,31,32)/t17-,18-,20-/m0/s1
InChIKeyJZEJQZHORPNVQS-BJLQDIEVSA-N
XLogP1.53
TPSA159.98 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500558.58
LogP ≤ 51.53
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

(S)-1-((4-Bromobenzoyl)-L-valyl)-N-((S)-1-fluoro-6-guanidino-2-oxohexan-3-yl)pyrrolidine-2-carboxamide
CID 126679902
US10414797, Example 16
CID 135370401
Mdl 101146
CID 46936357
1-{3-Methyl-2-[4-(morpholine-4-carbonyl)-benzoylamino]-butyryl}-pyrrolidine-2-carboxylic acid (3,3,4,4,4-pentafluoro-1-isopropyl-2-oxo-butyl)-amide
CID 5289347
N(alpha)-Benzoylarginineamide
CID 188293
naphth-2-oyl-Val-DL-Pro-DL-Val-CF3
CID 44298619
Ac-N(Bn)Gly-Val-Pro-Val-CF3
CID 73351831
(2S)-1-[(2S)-2-[(3,4-dimethylbenzoyl)amino]-3-methylbutanoyl]-N-[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]pyrrolidine-2-carboxamide
CID 73354820
(S)-2-[[(2S,3R)-1-[(S)-2-(Benzoylamino)-6-guanidinohexanoyl]-3-methyl-4-[(Z)-ethylidene]-2-pyrrolidinyl]carbonylamino]-4-methylpentanoic acid
CID 23625391
(2S)-1-[(2S)-3-methyl-2-[[4-(morpholine-4-carbonyl)benzoyl]amino]butanoyl]-N-(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)pyrrolidine-2-carboxamide
CID 10415869
L-Prolinamide, N-(4-(4-morpholinylcarbonyl)benzoyl)-L-valyl-N-(3,3,4,4,4-pentafluoro-1-(1-methylethyl)-2-oxobutyl)-
CID 10439034
(2S)-N-(5,5,6,6,7,7,7-heptafluoro-2-methyl-4-oxoheptan-3-yl)-1-[(2S)-3-methyl-2-[[4-(morpholine-4-carbonyl)benzoyl]amino]butanoyl]pyrrolidine-2-carboxamide
CID 10747107

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(3S)-6-(diaminomethylideneamino)-1-fluoro-2-oxohexan-3-yl]-1-[(2S)-3-methyl-2-[[4-(trifluoromethyl)benzoyl]amino]butanoyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-N-[(3S)-6-(diaminomethylideneamino)-1-fluoro-2-oxohexan-3-yl]-1-[(2S)-3-methyl-2-[[4-(trifluoromethyl)benzoyl]amino]butanoyl]pyrrolidine-2-carboxamide (CID 126679674) is (2S)-N-[(3S)-6-(diaminomethylideneamino)-1-fluoro-2-oxohexan-3-yl]-1-[(2S)-3-methyl-2-[[4-(trifluoromethyl)benzoyl]amino]butanoyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-N-[(3S)-6-(diaminomethylideneamino)-1-fluoro-2-oxohexan-3-yl]-1-[(2S)-3-methyl-2-[[4-(trifluoromethyl)benzoyl]amino]butanoyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-N-[(3S)-6-(diaminomethylideneamino)-1-fluoro-2-oxohexan-3-yl]-1-[(2S)-3-methyl-2-[[4-(trifluoromethyl)benzoyl]amino]butanoyl]pyrrolidine-2-carboxamide is CC(C)[C@H](NC(=O)c1ccc(C(F)(F)F)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCN=C(N)N)C(=O)CF.
What is the InChIKey of (2S)-N-[(3S)-6-(diaminomethylideneamino)-1-fluoro-2-oxohexan-3-yl]-1-[(2S)-3-methyl-2-[[4-(trifluoromethyl)benzoyl]amino]butanoyl]pyrrolidine-2-carboxamide?
The InChIKey is JZEJQZHORPNVQS-BJLQDIEVSA-N. The full InChI is InChI=1S/C25H34F4N6O4/c1-14(2)20(34-21(37)15-7-9-16(10-8-15)25(27,28)29)23(39)35-12-4-6-18(35)22(38)33-17(19(36)13-26)5-3-11-32-24(30)31/h7-10,14,17-18,20H,3-6,11-13H2,1-2H3,(H,33,38)(H,34,37)(H4,30,31,32)/t17-,18-,20-/m0/s1.
What are the key properties of (2S)-N-[(3S)-6-(diaminomethylideneamino)-1-fluoro-2-oxohexan-3-yl]-1-[(2S)-3-methyl-2-[[4-(trifluoromethyl)benzoyl]amino]butanoyl]pyrrolidine-2-carboxamide?
(2S)-N-[(3S)-6-(diaminomethylideneamino)-1-fluoro-2-oxohexan-3-yl]-1-[(2S)-3-methyl-2-[[4-(trifluoromethyl)benzoyl]amino]butanoyl]pyrrolidine-2-carboxamide has a molecular weight of 558.58 g/mol, XLogP of 1.53, 12 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(3S)-6-(diaminomethylideneamino)-1-fluoro-2-oxohexan-3-yl]-1-[(2S)-3-methyl-2-[[4-(trifluoromethyl)benzoyl]amino]butanoyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 126679674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).