benzyl N-[1-[[2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]-3-phenylpropyl]amino]-1-oxopropan-2-yl]carbamate

C28H38N4O6 — CID 123366231

IUPACbenzyl N-[1-[[2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]-3-phenylpropyl]amino]-1-oxopropan-2-yl]carbamate
SMILESCC(NC(=O)OCc1ccccc1)C(=O)NCC(Cc1ccccc1)NC(=O)CCNC(=O)OC(C)(C)C
InChIInChI=1S/C28H38N4O6/c1-20(31-27(36)37-19-22-13-9-6-10-14-22)25(34)30-18-23(17-21-11-7-5-8-12-21)32-24(33)15-16-29-26(35)38-28(2,3)4/h5-14,20,23H,15-19H2,1-4H3,(H,29,35)(H,30,34)(H,31,36)(H,32,33)
InChIKeyPVOBDSWXXFDKJH-UHFFFAOYSA-N
MW526.63 g/mol
LogP3.06
Rot. Bonds12

About benzyl N-[1-[[2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]-3-phenylpropyl]amino]-1-oxopropan-2-yl]carbamate

benzyl N-[1-[[2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]-3-phenylpropyl]amino]-1-oxopropan-2-yl]carbamate (PubChem CID 123366231) has the molecular formula C28H38N4O6 and a molecular weight of 526.63 g/mol. Its IUPAC name is benzyl N-[1-[[2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]-3-phenylpropyl]amino]-1-oxopropan-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[1-[[2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]-3-phenylpropyl]amino]-1-oxopropan-2-yl]carbamate
PubChem CID123366231
Molecular FormulaC28H38N4O6
Molecular Weight526.63 g/mol
Exact Mass526.28
IUPAC Namebenzyl N-[1-[[2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]-3-phenylpropyl]amino]-1-oxopropan-2-yl]carbamate
SMILESCC(NC(=O)OCc1ccccc1)C(=O)NCC(Cc1ccccc1)NC(=O)CCNC(=O)OC(C)(C)C
InChIInChI=1S/C28H38N4O6/c1-20(31-27(36)37-19-22-13-9-6-10-14-22)25(34)30-18-23(17-21-11-7-5-8-12-21)32-24(33)15-16-29-26(35)38-28(2,3)4/h5-14,20,23H,15-19H2,1-4H3,(H,29,35)(H,30,34)(H,31,36)(H,32,33)
InChIKeyPVOBDSWXXFDKJH-UHFFFAOYSA-N
XLogP3.06
TPSA134.86 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.63
LogP ≤ 53.06
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

benzyl N-[1-[2-[[3-(4-hydroxy-2,6-dimethylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoylamino]-3-phenylpropan-2-yl]carbamate
CID 77270018
tert-butyl N-[3-(1,5-diphenylpentan-3-ylamino)-3-oxopropyl]carbamate
CID 130376749
benzyl 2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]acetate
CID 10980600
tert-butyl (2S)-2-[[(2S)-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]propanoate
CID 171782458
tert-butyl N-[1-[[2-(2-methylidenebut-3-enoxycarbonylamino)-3-phenylpropyl]amino]-1-oxopropan-2-yl]carbamate
CID 123491008
benzyl N-[1-(2-aminopropanoylamino)-3-phenylpropan-2-yl]carbamate
CID 76777603
benzyl N-[1-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]hydrazinyl]-1-oxopropan-2-yl]carbamate
CID 73319686
benzyl 2-[[2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]acetyl]amino]acetate
CID 131720212
(2S)-3-(4-hydroxyphenyl)-2-[3-[3-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoylamino]propanoylamino]propanoic acid
CID 71818902
benzyl (2S)-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoate
CID 13369189
tert-butyl (2R)-2-(phenylmethoxycarbonylamino)propanoate
CID 81004591
benzyl (3S)-3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]-4-oxo-4-[[(2S)-1-oxo-3-phenyl-1-phenylmethoxypropan-2-yl]amino]butanoate
CID 10371852

Frequently Asked Questions

What is the IUPAC name of benzyl N-[1-[[2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]-3-phenylpropyl]amino]-1-oxopropan-2-yl]carbamate?
The IUPAC name of benzyl N-[1-[[2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]-3-phenylpropyl]amino]-1-oxopropan-2-yl]carbamate (CID 123366231) is benzyl N-[1-[[2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]-3-phenylpropyl]amino]-1-oxopropan-2-yl]carbamate.
What is the SMILES notation for benzyl N-[1-[[2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]-3-phenylpropyl]amino]-1-oxopropan-2-yl]carbamate?
The canonical SMILES for benzyl N-[1-[[2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]-3-phenylpropyl]amino]-1-oxopropan-2-yl]carbamate is CC(NC(=O)OCc1ccccc1)C(=O)NCC(Cc1ccccc1)NC(=O)CCNC(=O)OC(C)(C)C.
What is the InChIKey of benzyl N-[1-[[2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]-3-phenylpropyl]amino]-1-oxopropan-2-yl]carbamate?
The InChIKey is PVOBDSWXXFDKJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38N4O6/c1-20(31-27(36)37-19-22-13-9-6-10-14-22)25(34)30-18-23(17-21-11-7-5-8-12-21)32-24(33)15-16-29-26(35)38-28(2,3)4/h5-14,20,23H,15-19H2,1-4H3,(H,29,35)(H,30,34)(H,31,36)(H,32,33).
What are the key properties of benzyl N-[1-[[2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]-3-phenylpropyl]amino]-1-oxopropan-2-yl]carbamate?
benzyl N-[1-[[2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]-3-phenylpropyl]amino]-1-oxopropan-2-yl]carbamate has a molecular weight of 526.63 g/mol, XLogP of 3.06, 12 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[1-[[2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]-3-phenylpropyl]amino]-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 123366231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).