benzyl 5-(1H-indol-3-yl)-2-[(1S,3S)-3-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]-1,3-oxazole-4-carboxylate

C30H35N3O5 — CID 10896583

IUPACbenzyl 5-(1H-indol-3-yl)-2-[(1S,3S)-3-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]-1,3-oxazole-4-carboxylate
SMILESCC[C@H](C)C[C@H](NC(=O)OC(C)(C)C)c1nc(C(=O)OCc2ccccc2)c(-c2c[nH]c3ccccc23)o1
InChIInChI=1S/C30H35N3O5/c1-6-19(2)16-24(32-29(35)38-30(3,4)5)27-33-25(28(34)36-18-20-12-8-7-9-13-20)26(37-27)22-17-31-23-15-11-10-14-21(22)23/h7-15,17,19,24,31H,6,16,18H2,1-5H3,(H,32,35)/t19-,24-/m0/s1
InChIKeyOZBBRXKZNBNXDF-CYFREDJKSA-N
MW517.63 g/mol
LogP7.18
Rot. Bonds9

About benzyl 5-(1H-indol-3-yl)-2-[(1S,3S)-3-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]-1,3-oxazole-4-carboxylate

benzyl 5-(1H-indol-3-yl)-2-[(1S,3S)-3-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]-1,3-oxazole-4-carboxylate (PubChem CID 10896583) has the molecular formula C30H35N3O5 and a molecular weight of 517.63 g/mol. Its IUPAC name is benzyl 5-(1H-indol-3-yl)-2-[(1S,3S)-3-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]-1,3-oxazole-4-carboxylate.

Molecular Properties

Compound Namebenzyl 5-(1H-indol-3-yl)-2-[(1S,3S)-3-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]-1,3-oxazole-4-carboxylate
PubChem CID10896583
Molecular FormulaC30H35N3O5
Molecular Weight517.63 g/mol
Exact Mass517.26
IUPAC Namebenzyl 5-(1H-indol-3-yl)-2-[(1S,3S)-3-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]-1,3-oxazole-4-carboxylate
SMILESCC[C@H](C)C[C@H](NC(=O)OC(C)(C)C)c1nc(C(=O)OCc2ccccc2)c(-c2c[nH]c3ccccc23)o1
InChIInChI=1S/C30H35N3O5/c1-6-19(2)16-24(32-29(35)38-30(3,4)5)27-33-25(28(34)36-18-20-12-8-7-9-13-20)26(37-27)22-17-31-23-15-11-10-14-21(22)23/h7-15,17,19,24,31H,6,16,18H2,1-5H3,(H,32,35)/t19-,24-/m0/s1
InChIKeyOZBBRXKZNBNXDF-CYFREDJKSA-N
XLogP7.18
TPSA106.45 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.63
LogP ≤ 57.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 2-[(1S)-2,2-dimethyl-1-(phenylmethoxycarbonylamino)propyl]-5-(1H-indol-3-yl)-1,3-oxazole-4-carboxylate
CID 70935275
2-[(1R,3R)-1-(dimethylamino)-3-methylpentyl]-5-(1H-indol-3-yl)-1,3-oxazole-4-carboxylic acid
CID 10689568
(1R,3R)-1-[5-(1H-indol-3-yl)-4-methyl-1,3-oxazol-2-yl]-N,3-dimethylpentan-1-amine;2,2,2-trifluoroacetic acid
CID 90817134
(1R,3S)-1-[5-(1H-indol-3-yl)-4-methyl-1,3-oxazol-2-yl]-N,3-dimethylpentan-1-amine;2,2,2-trifluoroacetic acid
CID 91161838
methyl 2-[(1S)-1-[[(2S)-3-(4-hydroxyphenyl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]-2,2-dimethylpropyl]-5-(1H-indol-3-yl)-1,3-oxazole-4-carboxylate
CID 70935372
benzyl 2-[(1R)-1-[[(2S)-2-(diethylcarbamoylamino)-4-methylpentanoyl]amino]-2-(1H-indol-3-yl)ethyl]-5-methyl-1,3-oxazole-4-carboxylate
CID 10793487
benzyl (2S)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 10318477
benzyl N-[(1S)-2-(1H-indol-3-yl)-1-[5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]-1,3,4-oxadiazol-2-yl]ethyl]carbamate
CID 153493270
2-[1-(dimethylamino)-3-methylbutyl]-5-(1H-indol-3-yl)-1,3-oxazole-4-carboxylic acid
CID 157180375
5-methyl-2-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylethyl]-1,3-oxazole-4-carboxylic acid
CID 91758148
ethyl 2-[(1R)-2-(1H-indol-3-yl)-1-[[(2S)-4-methyl-2-[(2-phenylacetyl)amino]pentanoyl]amino]ethyl]-5-methyl-1,3-oxazole-4-carboxylate
CID 67778837
benzyl (2S)-2-[[(2S)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-4-methylpentanoate
CID 14462471

Frequently Asked Questions

What is the IUPAC name of benzyl 5-(1H-indol-3-yl)-2-[(1S,3S)-3-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]-1,3-oxazole-4-carboxylate?
The IUPAC name of benzyl 5-(1H-indol-3-yl)-2-[(1S,3S)-3-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]-1,3-oxazole-4-carboxylate (CID 10896583) is benzyl 5-(1H-indol-3-yl)-2-[(1S,3S)-3-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]-1,3-oxazole-4-carboxylate.
What is the SMILES notation for benzyl 5-(1H-indol-3-yl)-2-[(1S,3S)-3-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]-1,3-oxazole-4-carboxylate?
The canonical SMILES for benzyl 5-(1H-indol-3-yl)-2-[(1S,3S)-3-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]-1,3-oxazole-4-carboxylate is CC[C@H](C)C[C@H](NC(=O)OC(C)(C)C)c1nc(C(=O)OCc2ccccc2)c(-c2c[nH]c3ccccc23)o1.
What is the InChIKey of benzyl 5-(1H-indol-3-yl)-2-[(1S,3S)-3-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]-1,3-oxazole-4-carboxylate?
The InChIKey is OZBBRXKZNBNXDF-CYFREDJKSA-N. The full InChI is InChI=1S/C30H35N3O5/c1-6-19(2)16-24(32-29(35)38-30(3,4)5)27-33-25(28(34)36-18-20-12-8-7-9-13-20)26(37-27)22-17-31-23-15-11-10-14-21(22)23/h7-15,17,19,24,31H,6,16,18H2,1-5H3,(H,32,35)/t19-,24-/m0/s1.
What are the key properties of benzyl 5-(1H-indol-3-yl)-2-[(1S,3S)-3-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]-1,3-oxazole-4-carboxylate?
benzyl 5-(1H-indol-3-yl)-2-[(1S,3S)-3-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]-1,3-oxazole-4-carboxylate has a molecular weight of 517.63 g/mol, XLogP of 7.18, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 5-(1H-indol-3-yl)-2-[(1S,3S)-3-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]-1,3-oxazole-4-carboxylate is sourced from PubChem (CID 10896583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).