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

C27H41FN6O4 — CID 126678437

IUPAC(2S)-N-[(3S)-6-(diaminomethylideneamino)-1-fluoro-2-oxohexan-3-yl]-1-[(2S)-3-methyl-2-[(4-propan-2-ylbenzoyl)amino]butanoyl]pyrrolidine-2-carboxamide
SMILESCC(C)c1ccc(C(=O)N[C@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCCN=C(N)N)C(=O)CF)C(C)C)cc1
InChIInChI=1S/C27H41FN6O4/c1-16(2)18-9-11-19(12-10-18)24(36)33-23(17(3)4)26(38)34-14-6-8-21(34)25(37)32-20(22(35)15-28)7-5-13-31-27(29)30/h9-12,16-17,20-21,23H,5-8,13-15H2,1-4H3,(H,32,37)(H,33,36)(H4,29,30,31)/t20-,21-,23-/m0/s1
InChIKeyZIKHVSLQIYKTKY-FUDKSRODSA-N
MW532.66 g/mol
LogP1.63
Rot. Bonds13

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

(2S)-N-[(3S)-6-(diaminomethylideneamino)-1-fluoro-2-oxohexan-3-yl]-1-[(2S)-3-methyl-2-[(4-propan-2-ylbenzoyl)amino]butanoyl]pyrrolidine-2-carboxamide (PubChem CID 126678437) has the molecular formula C27H41FN6O4 and a molecular weight of 532.66 g/mol. Its IUPAC name is (2S)-N-[(3S)-6-(diaminomethylideneamino)-1-fluoro-2-oxohexan-3-yl]-1-[(2S)-3-methyl-2-[(4-propan-2-ylbenzoyl)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-propan-2-ylbenzoyl)amino]butanoyl]pyrrolidine-2-carboxamide
PubChem CID126678437
Molecular FormulaC27H41FN6O4
Molecular Weight532.66 g/mol
Exact Mass532.32
IUPAC Name(2S)-N-[(3S)-6-(diaminomethylideneamino)-1-fluoro-2-oxohexan-3-yl]-1-[(2S)-3-methyl-2-[(4-propan-2-ylbenzoyl)amino]butanoyl]pyrrolidine-2-carboxamide
SMILESCC(C)c1ccc(C(=O)N[C@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCCN=C(N)N)C(=O)CF)C(C)C)cc1
InChIInChI=1S/C27H41FN6O4/c1-16(2)18-9-11-19(12-10-18)24(36)33-23(17(3)4)26(38)34-14-6-8-21(34)25(37)32-20(22(35)15-28)7-5-13-31-27(29)30/h9-12,16-17,20-21,23H,5-8,13-15H2,1-4H3,(H,32,37)(H,33,36)(H4,29,30,31)/t20-,21-,23-/m0/s1
InChIKeyZIKHVSLQIYKTKY-FUDKSRODSA-N
XLogP1.63
TPSA159.98 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.66
LogP ≤ 51.63
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

N-[(3R,6S,9S,12R)-9-[3-(diaminomethylideneamino)propyl]-6-ethyl-12-methyl-2,5,8,11-tetraoxo-3-phenyl-1,4,7,10-tetrazacyclohexadec-12-yl]-2-methylpropanamide
CID 71586081
(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
isobutyryl-D-Lys(1)-Arg-Abu-D-Phg-(1)
CID 137630583
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
Cyclohexylalanine derived inhibitor, 21
CID 23647723
(2S,3S)-3-[4-(3-carbamoylphenyl)phenyl]-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxobutan-2-aminium; 2,2,2-trifluoroacetate
CID 91895828
N(alpha)-Benzoylarginineamide
CID 188293
naphth-2-oyl-Val-DL-Pro-DL-Val-CF3
CID 44298619
(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

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-propan-2-ylbenzoyl)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-propan-2-ylbenzoyl)amino]butanoyl]pyrrolidine-2-carboxamide (CID 126678437) is (2S)-N-[(3S)-6-(diaminomethylideneamino)-1-fluoro-2-oxohexan-3-yl]-1-[(2S)-3-methyl-2-[(4-propan-2-ylbenzoyl)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-propan-2-ylbenzoyl)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-propan-2-ylbenzoyl)amino]butanoyl]pyrrolidine-2-carboxamide is CC(C)c1ccc(C(=O)N[C@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCCN=C(N)N)C(=O)CF)C(C)C)cc1.
What is the InChIKey of (2S)-N-[(3S)-6-(diaminomethylideneamino)-1-fluoro-2-oxohexan-3-yl]-1-[(2S)-3-methyl-2-[(4-propan-2-ylbenzoyl)amino]butanoyl]pyrrolidine-2-carboxamide?
The InChIKey is ZIKHVSLQIYKTKY-FUDKSRODSA-N. The full InChI is InChI=1S/C27H41FN6O4/c1-16(2)18-9-11-19(12-10-18)24(36)33-23(17(3)4)26(38)34-14-6-8-21(34)25(37)32-20(22(35)15-28)7-5-13-31-27(29)30/h9-12,16-17,20-21,23H,5-8,13-15H2,1-4H3,(H,32,37)(H,33,36)(H4,29,30,31)/t20-,21-,23-/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-propan-2-ylbenzoyl)amino]butanoyl]pyrrolidine-2-carboxamide?
(2S)-N-[(3S)-6-(diaminomethylideneamino)-1-fluoro-2-oxohexan-3-yl]-1-[(2S)-3-methyl-2-[(4-propan-2-ylbenzoyl)amino]butanoyl]pyrrolidine-2-carboxamide has a molecular weight of 532.66 g/mol, XLogP of 1.63, 13 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-propan-2-ylbenzoyl)amino]butanoyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 126678437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).