3-amino-4-[[2-[[5-(diaminomethylideneamino)-1-[2-methoxy-5-[3-(3,4,5-trimethoxyphenyl)-1,2-oxazol-4-yl]anilino]-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-4-oxobutanoic acid

C31H40N8O10 — CID 58712190

IUPAC3-amino-4-[[2-[[5-(diaminomethylideneamino)-1-[2-methoxy-5-[3-(3,4,5-trimethoxyphenyl)-1,2-oxazol-4-yl]anilino]-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-4-oxobutanoic acid
SMILESCOc1ccc(-c2conc2-c2cc(OC)c(OC)c(OC)c2)cc1NC(=O)C(CCCN=C(N)N)NC(=O)CNC(=O)C(N)CC(=O)O
InChIInChI=1S/C31H40N8O10/c1-45-22-8-7-16(18-15-49-39-27(18)17-11-23(46-2)28(48-4)24(12-17)47-3)10-21(22)38-30(44)20(6-5-9-35-31(33)34)37-25(40)14-36-29(43)19(32)13-26(41)42/h7-8,10-12,15,19-20H,5-6,9,13-14,32H2,1-4H3,(H,36,43)(H,37,40)(H,38,44)(H,41,42)(H4,33,34,35)
InChIKeyKXYOMIFZKDHKEV-UHFFFAOYSA-N
MW684.71 g/mol
LogP0.44
Rot. Bonds18

About 3-amino-4-[[2-[[5-(diaminomethylideneamino)-1-[2-methoxy-5-[3-(3,4,5-trimethoxyphenyl)-1,2-oxazol-4-yl]anilino]-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-4-oxobutanoic acid

3-amino-4-[[2-[[5-(diaminomethylideneamino)-1-[2-methoxy-5-[3-(3,4,5-trimethoxyphenyl)-1,2-oxazol-4-yl]anilino]-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-4-oxobutanoic acid (PubChem CID 58712190) has the molecular formula C31H40N8O10 and a molecular weight of 684.71 g/mol. Its IUPAC name is 3-amino-4-[[2-[[5-(diaminomethylideneamino)-1-[2-methoxy-5-[3-(3,4,5-trimethoxyphenyl)-1,2-oxazol-4-yl]anilino]-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name3-amino-4-[[2-[[5-(diaminomethylideneamino)-1-[2-methoxy-5-[3-(3,4,5-trimethoxyphenyl)-1,2-oxazol-4-yl]anilino]-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-4-oxobutanoic acid
PubChem CID58712190
Molecular FormulaC31H40N8O10
Molecular Weight684.71 g/mol
Exact Mass684.29
IUPAC Name3-amino-4-[[2-[[5-(diaminomethylideneamino)-1-[2-methoxy-5-[3-(3,4,5-trimethoxyphenyl)-1,2-oxazol-4-yl]anilino]-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-4-oxobutanoic acid
SMILESCOc1ccc(-c2conc2-c2cc(OC)c(OC)c(OC)c2)cc1NC(=O)C(CCCN=C(N)N)NC(=O)CNC(=O)C(N)CC(=O)O
InChIInChI=1S/C31H40N8O10/c1-45-22-8-7-16(18-15-49-39-27(18)17-11-23(46-2)28(48-4)24(12-17)47-3)10-21(22)38-30(44)20(6-5-9-35-31(33)34)37-25(40)14-36-29(43)19(32)13-26(41)42/h7-8,10-12,15,19-20H,5-6,9,13-14,32H2,1-4H3,(H,36,43)(H,37,40)(H,38,44)(H,41,42)(H4,33,34,35)
InChIKeyKXYOMIFZKDHKEV-UHFFFAOYSA-N
XLogP0.44
TPSA277.97 Ų
H-Bond Donors7
H-Bond Acceptors12
Rotatable Bonds18
Heavy Atoms49
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500684.71
LogP ≤ 50.44
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1012

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'}

Analyze 3-amino-4-[[2-[[5-(diaminomethylideneamino)-1-[2-methoxy-5-[3-(3,4,5-trimethoxyphenyl)-1,2-oxazol-4-yl]anilino]-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-4-oxobutanoic acid with MolForge

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Related Compounds

[5-(diaminomethylideneamino)-1-[2-methoxy-5-[3-(3,4,5-trimethoxyphenyl)-1,2-oxazol-4-yl]anilino]-1-oxopentan-2-yl]azanium chloride
CID 87207885
[3-carboxy-1-[2-methoxy-5-[3-(3,4,5-trimethoxyphenyl)-1,2-oxazol-4-yl]anilino]-1-oxopropan-2-yl]azanium
CID 58712217
6-amino-2-(chloroamino)-N-[2-methoxy-5-[3-(3,4,5-trimethoxyphenyl)-1,2-oxazol-4-yl]phenyl]hexanamide
CID 149058195
(2S)-2-amino-5-(diaminomethylideneamino)-N-[(2S)-5-(diaminomethylideneamino)-1-[2-methoxy-5-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]anilino]-1-oxopentan-2-yl]pentanamide
CID 155551697
2-amino-N-[5-[3-(3,4-dimethoxy-5-methylphenyl)-1,2-oxazol-4-yl]-2-methoxyphenyl]propanamide;hydrochloride
CID 123477282
2-[[2-[(2-amino-3-carboxypropanoyl)amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoic acid
CID 18219496
2-amino-3-(1H-indol-2-yl)-N-[2-methoxy-5-[3-(3,4,5-trimethoxyphenyl)-1,2-oxazol-4-yl]phenyl]propanamide;hydrochloride
CID 11996890
[1-[5-[3-(3,4-dimethoxy-5-methylphenyl)-1,2-oxazol-4-yl]-2-methoxyanilino]-3-methyl-1-oxopentan-2-yl]azanium
CID 58178347
2-[[5-(diaminomethylideneamino)-2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]acetyl]amino]pentanoyl]amino]-3-methylbutanoic acid
CID 22654912
3-amino-4-[[2-[[1-[[2-[[3-carboxy-1-[(1-carboxy-2-hydroxyethyl)amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-4-oxobutanoic acid
CID 22015277
3-amino-4-[[1-[[2-(carboxymethylamino)-2-oxoethyl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-oxobutanoic acid
CID 18247052
2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-4-methoxy-4-oxobutanoic acid
CID 163422398

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-[[2-[[5-(diaminomethylideneamino)-1-[2-methoxy-5-[3-(3,4,5-trimethoxyphenyl)-1,2-oxazol-4-yl]anilino]-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-4-oxobutanoic acid?
The IUPAC name of 3-amino-4-[[2-[[5-(diaminomethylideneamino)-1-[2-methoxy-5-[3-(3,4,5-trimethoxyphenyl)-1,2-oxazol-4-yl]anilino]-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-4-oxobutanoic acid (CID 58712190) is 3-amino-4-[[2-[[5-(diaminomethylideneamino)-1-[2-methoxy-5-[3-(3,4,5-trimethoxyphenyl)-1,2-oxazol-4-yl]anilino]-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-4-oxobutanoic acid.
What is the SMILES notation for 3-amino-4-[[2-[[5-(diaminomethylideneamino)-1-[2-methoxy-5-[3-(3,4,5-trimethoxyphenyl)-1,2-oxazol-4-yl]anilino]-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-4-oxobutanoic acid?
The canonical SMILES for 3-amino-4-[[2-[[5-(diaminomethylideneamino)-1-[2-methoxy-5-[3-(3,4,5-trimethoxyphenyl)-1,2-oxazol-4-yl]anilino]-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-4-oxobutanoic acid is COc1ccc(-c2conc2-c2cc(OC)c(OC)c(OC)c2)cc1NC(=O)C(CCCN=C(N)N)NC(=O)CNC(=O)C(N)CC(=O)O.
What is the InChIKey of 3-amino-4-[[2-[[5-(diaminomethylideneamino)-1-[2-methoxy-5-[3-(3,4,5-trimethoxyphenyl)-1,2-oxazol-4-yl]anilino]-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-4-oxobutanoic acid?
The InChIKey is KXYOMIFZKDHKEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H40N8O10/c1-45-22-8-7-16(18-15-49-39-27(18)17-11-23(46-2)28(48-4)24(12-17)47-3)10-21(22)38-30(44)20(6-5-9-35-31(33)34)37-25(40)14-36-29(43)19(32)13-26(41)42/h7-8,10-12,15,19-20H,5-6,9,13-14,32H2,1-4H3,(H,36,43)(H,37,40)(H,38,44)(H,41,42)(H4,33,34,35).
What are the key properties of 3-amino-4-[[2-[[5-(diaminomethylideneamino)-1-[2-methoxy-5-[3-(3,4,5-trimethoxyphenyl)-1,2-oxazol-4-yl]anilino]-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-4-oxobutanoic acid?
3-amino-4-[[2-[[5-(diaminomethylideneamino)-1-[2-methoxy-5-[3-(3,4,5-trimethoxyphenyl)-1,2-oxazol-4-yl]anilino]-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-4-oxobutanoic acid has a molecular weight of 684.71 g/mol, XLogP of 0.44, 18 rotatable bonds, 7 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-[[2-[[5-(diaminomethylideneamino)-1-[2-methoxy-5-[3-(3,4,5-trimethoxyphenyl)-1,2-oxazol-4-yl]anilino]-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 58712190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).