(2S)-5-(diaminomethylideneamino)-2-[[2-[(1S,2S)-1-[(2,2-diphenylacetyl)amino]-2-methylbutyl]-1,3-oxazole-4-carbonyl]amino]pentanoic acid

C29H36N6O5 — CID 71566653

IUPAC(2S)-5-(diaminomethylideneamino)-2-[[2-[(1S,2S)-1-[(2,2-diphenylacetyl)amino]-2-methylbutyl]-1,3-oxazole-4-carbonyl]amino]pentanoic acid
SMILESCC[C@H](C)[C@H](NC(=O)C(c1ccccc1)c1ccccc1)c1nc(C(=O)N[C@@H](CCCN=C(N)N)C(=O)O)co1
InChIInChI=1S/C29H36N6O5/c1-3-18(2)24(35-26(37)23(19-11-6-4-7-12-19)20-13-8-5-9-14-20)27-34-22(17-40-27)25(36)33-21(28(38)39)15-10-16-32-29(30)31/h4-9,11-14,17-18,21,23-24H,3,10,15-16H2,1-2H3,(H,33,36)(H,35,37)(H,38,39)(H4,30,31,32)/t18-,21-,24-/m0/s1
InChIKeySYEFMYZIOKNUOV-XZOYJPPVSA-N
MW548.64 g/mol
LogP2.95
Rot. Bonds14

About (2S)-5-(diaminomethylideneamino)-2-[[2-[(1S,2S)-1-[(2,2-diphenylacetyl)amino]-2-methylbutyl]-1,3-oxazole-4-carbonyl]amino]pentanoic acid

(2S)-5-(diaminomethylideneamino)-2-[[2-[(1S,2S)-1-[(2,2-diphenylacetyl)amino]-2-methylbutyl]-1,3-oxazole-4-carbonyl]amino]pentanoic acid (PubChem CID 71566653) has the molecular formula C29H36N6O5 and a molecular weight of 548.64 g/mol. Its IUPAC name is (2S)-5-(diaminomethylideneamino)-2-[[2-[(1S,2S)-1-[(2,2-diphenylacetyl)amino]-2-methylbutyl]-1,3-oxazole-4-carbonyl]amino]pentanoic acid.

Molecular Properties

Compound Name(2S)-5-(diaminomethylideneamino)-2-[[2-[(1S,2S)-1-[(2,2-diphenylacetyl)amino]-2-methylbutyl]-1,3-oxazole-4-carbonyl]amino]pentanoic acid
PubChem CID71566653
Molecular FormulaC29H36N6O5
Molecular Weight548.64 g/mol
Exact Mass548.27
IUPAC Name(2S)-5-(diaminomethylideneamino)-2-[[2-[(1S,2S)-1-[(2,2-diphenylacetyl)amino]-2-methylbutyl]-1,3-oxazole-4-carbonyl]amino]pentanoic acid
SMILESCC[C@H](C)[C@H](NC(=O)C(c1ccccc1)c1ccccc1)c1nc(C(=O)N[C@@H](CCCN=C(N)N)C(=O)O)co1
InChIInChI=1S/C29H36N6O5/c1-3-18(2)24(35-26(37)23(19-11-6-4-7-12-19)20-13-8-5-9-14-20)27-34-22(17-40-27)25(36)33-21(28(38)39)15-10-16-32-29(30)31/h4-9,11-14,17-18,21,23-24H,3,10,15-16H2,1-2H3,(H,33,36)(H,35,37)(H,38,39)(H4,30,31,32)/t18-,21-,24-/m0/s1
InChIKeySYEFMYZIOKNUOV-XZOYJPPVSA-N
XLogP2.95
TPSA185.93 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.64
LogP ≤ 52.95
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

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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Frequently Asked Questions

What is the IUPAC name of (2S)-5-(diaminomethylideneamino)-2-[[2-[(1S,2S)-1-[(2,2-diphenylacetyl)amino]-2-methylbutyl]-1,3-oxazole-4-carbonyl]amino]pentanoic acid?
The IUPAC name of (2S)-5-(diaminomethylideneamino)-2-[[2-[(1S,2S)-1-[(2,2-diphenylacetyl)amino]-2-methylbutyl]-1,3-oxazole-4-carbonyl]amino]pentanoic acid (CID 71566653) is (2S)-5-(diaminomethylideneamino)-2-[[2-[(1S,2S)-1-[(2,2-diphenylacetyl)amino]-2-methylbutyl]-1,3-oxazole-4-carbonyl]amino]pentanoic acid.
What is the SMILES notation for (2S)-5-(diaminomethylideneamino)-2-[[2-[(1S,2S)-1-[(2,2-diphenylacetyl)amino]-2-methylbutyl]-1,3-oxazole-4-carbonyl]amino]pentanoic acid?
The canonical SMILES for (2S)-5-(diaminomethylideneamino)-2-[[2-[(1S,2S)-1-[(2,2-diphenylacetyl)amino]-2-methylbutyl]-1,3-oxazole-4-carbonyl]amino]pentanoic acid is CC[C@H](C)[C@H](NC(=O)C(c1ccccc1)c1ccccc1)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)-1-[(2,2-diphenylacetyl)amino]-2-methylbutyl]-1,3-oxazole-4-carbonyl]amino]pentanoic acid?
The InChIKey is SYEFMYZIOKNUOV-XZOYJPPVSA-N. The full InChI is InChI=1S/C29H36N6O5/c1-3-18(2)24(35-26(37)23(19-11-6-4-7-12-19)20-13-8-5-9-14-20)27-34-22(17-40-27)25(36)33-21(28(38)39)15-10-16-32-29(30)31/h4-9,11-14,17-18,21,23-24H,3,10,15-16H2,1-2H3,(H,33,36)(H,35,37)(H,38,39)(H4,30,31,32)/t18-,21-,24-/m0/s1.
What are the key properties of (2S)-5-(diaminomethylideneamino)-2-[[2-[(1S,2S)-1-[(2,2-diphenylacetyl)amino]-2-methylbutyl]-1,3-oxazole-4-carbonyl]amino]pentanoic acid?
(2S)-5-(diaminomethylideneamino)-2-[[2-[(1S,2S)-1-[(2,2-diphenylacetyl)amino]-2-methylbutyl]-1,3-oxazole-4-carbonyl]amino]pentanoic acid has a molecular weight of 548.64 g/mol, XLogP of 2.95, 14 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-5-(diaminomethylideneamino)-2-[[2-[(1S,2S)-1-[(2,2-diphenylacetyl)amino]-2-methylbutyl]-1,3-oxazole-4-carbonyl]amino]pentanoic acid is sourced from PubChem (CID 71566653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).