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

C20H34N6O6 — CID 71768012

IUPAC(2S)-5-(diaminomethylideneamino)-2-[[2-[(1S)-3-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-1,3-oxazole-4-carbonyl]amino]pentanoic acid
SMILESCC(C)C[C@H](NC(=O)OC(C)(C)C)c1nc(C(=O)N[C@@H](CCCN=C(N)N)C(=O)O)co1
InChIInChI=1S/C20H34N6O6/c1-11(2)9-13(26-19(30)32-20(3,4)5)16-25-14(10-31-16)15(27)24-12(17(28)29)7-6-8-23-18(21)22/h10-13H,6-9H2,1-5H3,(H,24,27)(H,26,30)(H,28,29)(H4,21,22,23)/t12-,13-/m0/s1
InChIKeyYLSJTYRJCPJANT-STQMWFEESA-N
MW454.53 g/mol
LogP1.52
Rot. Bonds11

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

(2S)-5-(diaminomethylideneamino)-2-[[2-[(1S)-3-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-1,3-oxazole-4-carbonyl]amino]pentanoic acid (PubChem CID 71768012) has the molecular formula C20H34N6O6 and a molecular weight of 454.53 g/mol. Its IUPAC name is (2S)-5-(diaminomethylideneamino)-2-[[2-[(1S)-3-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-1,3-oxazole-4-carbonyl]amino]pentanoic acid.

Molecular Properties

Compound Name(2S)-5-(diaminomethylideneamino)-2-[[2-[(1S)-3-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-1,3-oxazole-4-carbonyl]amino]pentanoic acid
PubChem CID71768012
Molecular FormulaC20H34N6O6
Molecular Weight454.53 g/mol
Exact Mass454.25
IUPAC Name(2S)-5-(diaminomethylideneamino)-2-[[2-[(1S)-3-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-1,3-oxazole-4-carbonyl]amino]pentanoic acid
SMILESCC(C)C[C@H](NC(=O)OC(C)(C)C)c1nc(C(=O)N[C@@H](CCCN=C(N)N)C(=O)O)co1
InChIInChI=1S/C20H34N6O6/c1-11(2)9-13(26-19(30)32-20(3,4)5)16-25-14(10-31-16)15(27)24-12(17(28)29)7-6-8-23-18(21)22/h10-13H,6-9H2,1-5H3,(H,24,27)(H,26,30)(H,28,29)(H4,21,22,23)/t12-,13-/m0/s1
InChIKeyYLSJTYRJCPJANT-STQMWFEESA-N
XLogP1.52
TPSA195.16 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.53
LogP ≤ 51.52
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)-5-(diaminomethylideneamino)-2-[[2-[(1S,2S)-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-1,3-oxazole-4-carbonyl]amino]pentanoic acid
CID 71566581
(2S)-5-(diaminomethylideneamino)-2-[[2-[(1S,2S)-2-methyl-1-[(1-propan-2-ylcyclohexa-2,5-diene-1-carbonyl)amino]butyl]-1,3-oxazole-4-carbonyl]amino]pentanoic acid
CID 117634979
N-[(2S)-1-[[(2S,3S)-1-[[2-[[(2S)-1-[[(2S)-1-[[(2S,3S)-1-amino-3-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-2-methyl-1,3-oxazole-4-carboxamide
CID 44433917
(2S)-5-(diaminomethylideneamino)-2-[[5-methyl-2-[(1S)-3-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-1,3-oxazole-4-carbonyl]amino]pentanoic acid
CID 127034744
(2S)-6-amino-2-[[(8R,11S)-2,9-dioxo-11-propan-2-yl-13-oxa-3,10,15-triazabicyclo[10.2.1]pentadeca-1(14),12(15)-dien-8-yl]carbamoylamino]hexanoic acid
CID 162662032
(2S,3R)-2-{[(2S)-1-({2-[(1S)-1-aminoethyl]-1,3-oxazol-4-yl}carbonyl)pyrrolidin-2-yl]formamido}-3-methylpentanoic acid
CID 23647738
N-[(2S,6S,9S,11S,15S,19R)-19-(hydroxymethyl)-2,11-dimethyl-6-(2-methylpropyl)-4,5,8,14,18,21-hexaoxo-24-oxa-3,7,13,17,20,25-hexazatricyclo[20.2.1.09,13]pentacosa-1(25),22-dien-15-yl]formamide
CID 134140769
N-[(2S,6S,9S,11S,15S,19R)-19-(hydroxymethyl)-2,11-dimethyl-4,5,8,14,18,21-hexaoxo-6-propyl-24-oxa-3,7,13,17,20,25-hexazatricyclo[20.2.1.09,13]pentacosa-1(25),22-dien-15-yl]formamide
CID 134143278
(S)-2-(2-((S)-1-((tert-butoxycarbonyl)amino)-3-methylbutyl)oxazole-4-carboxamido)-5-ureidopentanoic acid
CID 117628102
(2S)-5-(diaminomethylideneamino)-2-[[2-[(1S)-1-(3,3-dimethylbutanoylamino)-3-methylbutyl]-5-methyl-1,3-oxazole-4-carbonyl]amino]pentanoic acid
CID 117634961
(2S)-5-(diaminomethylideneamino)-2-[[5-methyl-2-[(1S)-3-methyl-1-(4-methylpentanoylamino)butyl]-1,3-oxazole-4-carbonyl]amino]pentanoic acid
CID 117634974
1-{2-[(1S)-1-Aminoethyl]-1,3-oxazole-4-carbonyl}-L-prolyl-L-isoleucine
CID 44429356

Frequently Asked Questions

What is the IUPAC name of (2S)-5-(diaminomethylideneamino)-2-[[2-[(1S)-3-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-1,3-oxazole-4-carbonyl]amino]pentanoic acid?
The IUPAC name of (2S)-5-(diaminomethylideneamino)-2-[[2-[(1S)-3-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-1,3-oxazole-4-carbonyl]amino]pentanoic acid (CID 71768012) is (2S)-5-(diaminomethylideneamino)-2-[[2-[(1S)-3-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-1,3-oxazole-4-carbonyl]amino]pentanoic acid.
What is the SMILES notation for (2S)-5-(diaminomethylideneamino)-2-[[2-[(1S)-3-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-1,3-oxazole-4-carbonyl]amino]pentanoic acid?
The canonical SMILES for (2S)-5-(diaminomethylideneamino)-2-[[2-[(1S)-3-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-1,3-oxazole-4-carbonyl]amino]pentanoic acid is CC(C)C[C@H](NC(=O)OC(C)(C)C)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)-3-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-1,3-oxazole-4-carbonyl]amino]pentanoic acid?
The InChIKey is YLSJTYRJCPJANT-STQMWFEESA-N. The full InChI is InChI=1S/C20H34N6O6/c1-11(2)9-13(26-19(30)32-20(3,4)5)16-25-14(10-31-16)15(27)24-12(17(28)29)7-6-8-23-18(21)22/h10-13H,6-9H2,1-5H3,(H,24,27)(H,26,30)(H,28,29)(H4,21,22,23)/t12-,13-/m0/s1.
What are the key properties of (2S)-5-(diaminomethylideneamino)-2-[[2-[(1S)-3-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-1,3-oxazole-4-carbonyl]amino]pentanoic acid?
(2S)-5-(diaminomethylideneamino)-2-[[2-[(1S)-3-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-1,3-oxazole-4-carbonyl]amino]pentanoic acid has a molecular weight of 454.53 g/mol, XLogP of 1.52, 11 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)-3-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-1,3-oxazole-4-carbonyl]amino]pentanoic acid is sourced from PubChem (CID 71768012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).