(2S)-5-(diaminomethylideneamino)-2-[[2-[(1S,2S)-2-methyl-1-(quinoline-2-carbonylamino)butyl]-1,3-oxazole-4-carbonyl]amino]pentanoic acid

C25H31N7O5 — CID 127036518

IUPAC(2S)-5-(diaminomethylideneamino)-2-[[2-[(1S,2S)-2-methyl-1-(quinoline-2-carbonylamino)butyl]-1,3-oxazole-4-carbonyl]amino]pentanoic acid
SMILESCC[C@H](C)[C@H](NC(=O)c1ccc2ccccc2n1)c1nc(C(=O)N[C@@H](CCCN=C(N)N)C(=O)O)co1
InChIInChI=1S/C25H31N7O5/c1-3-14(2)20(32-21(33)17-11-10-15-7-4-5-8-16(15)29-17)23-31-19(13-37-23)22(34)30-18(24(35)36)9-6-12-28-25(26)27/h4-5,7-8,10-11,13-14,18,20H,3,6,9,12H2,1-2H3,(H,30,34)(H,32,33)(H,35,36)(H4,26,27,28)/t14-,18-,20-/m0/s1
InChIKeyNFHSXVACOASBIC-DCPHZVHLSA-N
MW509.57 g/mol
LogP1.98
Rot. Bonds12

About (2S)-5-(diaminomethylideneamino)-2-[[2-[(1S,2S)-2-methyl-1-(quinoline-2-carbonylamino)butyl]-1,3-oxazole-4-carbonyl]amino]pentanoic acid

(2S)-5-(diaminomethylideneamino)-2-[[2-[(1S,2S)-2-methyl-1-(quinoline-2-carbonylamino)butyl]-1,3-oxazole-4-carbonyl]amino]pentanoic acid (PubChem CID 127036518) has the molecular formula C25H31N7O5 and a molecular weight of 509.57 g/mol. Its IUPAC name is (2S)-5-(diaminomethylideneamino)-2-[[2-[(1S,2S)-2-methyl-1-(quinoline-2-carbonylamino)butyl]-1,3-oxazole-4-carbonyl]amino]pentanoic acid.

Molecular Properties

Compound Name(2S)-5-(diaminomethylideneamino)-2-[[2-[(1S,2S)-2-methyl-1-(quinoline-2-carbonylamino)butyl]-1,3-oxazole-4-carbonyl]amino]pentanoic acid
PubChem CID127036518
Molecular FormulaC25H31N7O5
Molecular Weight509.57 g/mol
Exact Mass509.24
IUPAC Name(2S)-5-(diaminomethylideneamino)-2-[[2-[(1S,2S)-2-methyl-1-(quinoline-2-carbonylamino)butyl]-1,3-oxazole-4-carbonyl]amino]pentanoic acid
SMILESCC[C@H](C)[C@H](NC(=O)c1ccc2ccccc2n1)c1nc(C(=O)N[C@@H](CCCN=C(N)N)C(=O)O)co1
InChIInChI=1S/C25H31N7O5/c1-3-14(2)20(32-21(33)17-11-10-15-7-4-5-8-16(15)29-17)23-31-19(13-37-23)22(34)30-18(24(35)36)9-6-12-28-25(26)27/h4-5,7-8,10-11,13-14,18,20H,3,6,9,12H2,1-2H3,(H,30,34)(H,32,33)(H,35,36)(H4,26,27,28)/t14-,18-,20-/m0/s1
InChIKeyNFHSXVACOASBIC-DCPHZVHLSA-N
XLogP1.98
TPSA198.82 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.57
LogP ≤ 51.98
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

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

(2S)-2-[[2-[(2S)-1-[(4-benzoylbenzoyl)amino]-2-methylbutyl]-1,3-oxazole-4-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid
CID 138747422
(2S)-5-(diaminomethylideneamino)-2-[[2-[(1S,2S)-1-[[4-(dimethylamino)benzoyl]amino]-2-methylbutyl]-1,3-oxazole-4-carbonyl]amino]pentanoic acid
CID 71565508
5-(diaminomethylideneamino)-2-[[2-[1-[[2-(1H-indol-3-yl)acetyl]amino]-2-methylbutyl]-1,3-oxazole-4-carbonyl]amino]pentanoic acid
CID 78113966
(2S)-2-(quinoline-2-carbonylamino)pentanoic acid
CID 107564261
3-methyl-2-(quinoline-2-carbonylamino)pentanoic acid
CID 16795877
(2S)-5-(diaminomethylideneamino)-2-[[2-[(1S)-2-(1H-indol-3-yl)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1,3-oxazole-4-carbonyl]amino]pentanoic acid
CID 71566651
2-[(2-benzhydryl-4-methyl-1,3-oxazole-5-carbonyl)amino]-5-(diaminomethylideneamino)pentanoic acid
CID 123280512
(2S)-5-(1-aminoethylideneamino)-2-[[2-[(1S)-1-(1H-indole-3-carbonylamino)-3-methylbutyl]-1,3-oxazole-4-carbonyl]amino]pentanoic acid
CID 126651899
tert-butyl N-[1-[4-[[(2S)-1-(benzenesulfonamido)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamoyl]-1,3-oxazol-2-yl]-3-methylbutyl]carbamate
CID 126658485
(2S)-5-(diaminomethylideneamino)-2-(phenoxycarbonylamino)pentanoic acid
CID 146472259
5-(diaminomethylideneamino)-2-[[2-[3-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-5-phenyl-1,3-oxazole-4-carbonyl]amino]pentanoic acid
CID 123287985
2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid
CID 18501263

Frequently Asked Questions

What is the IUPAC name of (2S)-5-(diaminomethylideneamino)-2-[[2-[(1S,2S)-2-methyl-1-(quinoline-2-carbonylamino)butyl]-1,3-oxazole-4-carbonyl]amino]pentanoic acid?
The IUPAC name of (2S)-5-(diaminomethylideneamino)-2-[[2-[(1S,2S)-2-methyl-1-(quinoline-2-carbonylamino)butyl]-1,3-oxazole-4-carbonyl]amino]pentanoic acid (CID 127036518) is (2S)-5-(diaminomethylideneamino)-2-[[2-[(1S,2S)-2-methyl-1-(quinoline-2-carbonylamino)butyl]-1,3-oxazole-4-carbonyl]amino]pentanoic acid.
What is the SMILES notation for (2S)-5-(diaminomethylideneamino)-2-[[2-[(1S,2S)-2-methyl-1-(quinoline-2-carbonylamino)butyl]-1,3-oxazole-4-carbonyl]amino]pentanoic acid?
The canonical SMILES for (2S)-5-(diaminomethylideneamino)-2-[[2-[(1S,2S)-2-methyl-1-(quinoline-2-carbonylamino)butyl]-1,3-oxazole-4-carbonyl]amino]pentanoic acid is CC[C@H](C)[C@H](NC(=O)c1ccc2ccccc2n1)c1nc(C(=O)N[C@@H](CCCN=C(N)N)C(=O)O)co1.
What is the InChIKey of (2S)-5-(diaminomethylideneamino)-2-[[2-[(1S,2S)-2-methyl-1-(quinoline-2-carbonylamino)butyl]-1,3-oxazole-4-carbonyl]amino]pentanoic acid?
The InChIKey is NFHSXVACOASBIC-DCPHZVHLSA-N. The full InChI is InChI=1S/C25H31N7O5/c1-3-14(2)20(32-21(33)17-11-10-15-7-4-5-8-16(15)29-17)23-31-19(13-37-23)22(34)30-18(24(35)36)9-6-12-28-25(26)27/h4-5,7-8,10-11,13-14,18,20H,3,6,9,12H2,1-2H3,(H,30,34)(H,32,33)(H,35,36)(H4,26,27,28)/t14-,18-,20-/m0/s1.
What are the key properties of (2S)-5-(diaminomethylideneamino)-2-[[2-[(1S,2S)-2-methyl-1-(quinoline-2-carbonylamino)butyl]-1,3-oxazole-4-carbonyl]amino]pentanoic acid?
(2S)-5-(diaminomethylideneamino)-2-[[2-[(1S,2S)-2-methyl-1-(quinoline-2-carbonylamino)butyl]-1,3-oxazole-4-carbonyl]amino]pentanoic acid has a molecular weight of 509.57 g/mol, XLogP of 1.98, 12 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-5-(diaminomethylideneamino)-2-[[2-[(1S,2S)-2-methyl-1-(quinoline-2-carbonylamino)butyl]-1,3-oxazole-4-carbonyl]amino]pentanoic acid is sourced from PubChem (CID 127036518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).