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

C23H38N6O6 — CID 71566650

IUPAC(2S)-2-[[2-[(1S)-2-cyclohexyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1,3-oxazole-4-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid
SMILESCC(C)(C)OC(=O)N[C@@H](CC1CCCCC1)c1nc(C(=O)N[C@@H](CCCN=C(N)N)C(=O)O)co1
InChIInChI=1S/C23H38N6O6/c1-23(2,3)35-22(33)29-16(12-14-8-5-4-6-9-14)19-28-17(13-34-19)18(30)27-15(20(31)32)10-7-11-26-21(24)25/h13-16H,4-12H2,1-3H3,(H,27,30)(H,29,33)(H,31,32)(H4,24,25,26)/t15-,16-/m0/s1
InChIKeySFWQHSAATOWGKU-HOTGVXAUSA-N
MW494.59 g/mol
LogP2.45
Rot. Bonds11

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

(2S)-2-[[2-[(1S)-2-cyclohexyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1,3-oxazole-4-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid (PubChem CID 71566650) has the molecular formula C23H38N6O6 and a molecular weight of 494.59 g/mol. Its IUPAC name is (2S)-2-[[2-[(1S)-2-cyclohexyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1,3-oxazole-4-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid.

Molecular Properties

Compound Name(2S)-2-[[2-[(1S)-2-cyclohexyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1,3-oxazole-4-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid
PubChem CID71566650
Molecular FormulaC23H38N6O6
Molecular Weight494.59 g/mol
Exact Mass494.29
IUPAC Name(2S)-2-[[2-[(1S)-2-cyclohexyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1,3-oxazole-4-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid
SMILESCC(C)(C)OC(=O)N[C@@H](CC1CCCCC1)c1nc(C(=O)N[C@@H](CCCN=C(N)N)C(=O)O)co1
InChIInChI=1S/C23H38N6O6/c1-23(2,3)35-22(33)29-16(12-14-8-5-4-6-9-14)19-28-17(13-34-19)18(30)27-15(20(31)32)10-7-11-26-21(24)25/h13-16H,4-12H2,1-3H3,(H,27,30)(H,29,33)(H,31,32)(H4,24,25,26)/t15-,16-/m0/s1
InChIKeySFWQHSAATOWGKU-HOTGVXAUSA-N
XLogP2.45
TPSA195.16 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.59
LogP ≤ 52.45
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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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-[(1S)-2-cyclohexyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1,3-oxazole-4-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid?
The IUPAC name of (2S)-2-[[2-[(1S)-2-cyclohexyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1,3-oxazole-4-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid (CID 71566650) is (2S)-2-[[2-[(1S)-2-cyclohexyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1,3-oxazole-4-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid.
What is the SMILES notation for (2S)-2-[[2-[(1S)-2-cyclohexyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1,3-oxazole-4-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid?
The canonical SMILES for (2S)-2-[[2-[(1S)-2-cyclohexyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1,3-oxazole-4-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid is CC(C)(C)OC(=O)N[C@@H](CC1CCCCC1)c1nc(C(=O)N[C@@H](CCCN=C(N)N)C(=O)O)co1.
What is the InChIKey of (2S)-2-[[2-[(1S)-2-cyclohexyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1,3-oxazole-4-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid?
The InChIKey is SFWQHSAATOWGKU-HOTGVXAUSA-N. The full InChI is InChI=1S/C23H38N6O6/c1-23(2,3)35-22(33)29-16(12-14-8-5-4-6-9-14)19-28-17(13-34-19)18(30)27-15(20(31)32)10-7-11-26-21(24)25/h13-16H,4-12H2,1-3H3,(H,27,30)(H,29,33)(H,31,32)(H4,24,25,26)/t15-,16-/m0/s1.
What are the key properties of (2S)-2-[[2-[(1S)-2-cyclohexyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1,3-oxazole-4-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid?
(2S)-2-[[2-[(1S)-2-cyclohexyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1,3-oxazole-4-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid has a molecular weight of 494.59 g/mol, XLogP of 2.45, 11 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-[(1S)-2-cyclohexyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1,3-oxazole-4-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid is sourced from PubChem (CID 71566650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).