benzyl N-[1-[[3-(butan-2-ylamino)-3-oxopropyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate

C24H31N3O4 — CID 55948171

IUPACbenzyl N-[1-[[3-(butan-2-ylamino)-3-oxopropyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
SMILESCCC(C)NC(=O)CCNC(=O)C(Cc1ccccc1)NC(=O)OCc1ccccc1
InChIInChI=1S/C24H31N3O4/c1-3-18(2)26-22(28)14-15-25-23(29)21(16-19-10-6-4-7-11-19)27-24(30)31-17-20-12-8-5-9-13-20/h4-13,18,21H,3,14-17H2,1-2H3,(H,25,29)(H,26,28)(H,27,30)
InChIKeyXPWVPJZUTGREOV-UHFFFAOYSA-N
MW425.53 g/mol
LogP2.95
Rot. Bonds11

About benzyl N-[1-[[3-(butan-2-ylamino)-3-oxopropyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate

benzyl N-[1-[[3-(butan-2-ylamino)-3-oxopropyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate (PubChem CID 55948171) has the molecular formula C24H31N3O4 and a molecular weight of 425.53 g/mol. Its IUPAC name is benzyl N-[1-[[3-(butan-2-ylamino)-3-oxopropyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[1-[[3-(butan-2-ylamino)-3-oxopropyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
PubChem CID55948171
Molecular FormulaC24H31N3O4
Molecular Weight425.53 g/mol
Exact Mass425.23
IUPAC Namebenzyl N-[1-[[3-(butan-2-ylamino)-3-oxopropyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
SMILESCCC(C)NC(=O)CCNC(=O)C(Cc1ccccc1)NC(=O)OCc1ccccc1
InChIInChI=1S/C24H31N3O4/c1-3-18(2)26-22(28)14-15-25-23(29)21(16-19-10-6-4-7-11-19)27-24(30)31-17-20-12-8-5-9-13-20/h4-13,18,21H,3,14-17H2,1-2H3,(H,25,29)(H,26,28)(H,27,30)
InChIKeyXPWVPJZUTGREOV-UHFFFAOYSA-N
XLogP2.95
TPSA96.53 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.53
LogP ≤ 52.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

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CID 71491760
benzyl N-[(2S)-1-oxo-3-phenyl-1-[10-[[(2R)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]decylamino]propan-2-yl]carbamate
CID 99653330
benzyl N-[(2S)-1-oxo-1-[[(2S)-1-oxo-3-phenyl-1-[12-[[(2S)-3-phenyl-2-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]dodecylamino]propan-2-yl]amino]-3-phenylpropan-2-yl]carbamate
CID 10843729
benzyl N-[1-oxo-3-phenyl-1-(4-phenylbutylamino)propan-2-yl]carbamate
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benzyl N-[(2S)-1-(ethylamino)-1-oxo-3-phenylpropan-2-yl]carbamate;dihydroxy(oxo)phosphanium
CID 70147740
benzyl (2S)-2-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoate
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benzyl 2-[[3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoate
CID 4054781
benzyl N-[(2S)-1-[[(2S)-butan-2-yl]amino]-3-(4-nitrophenyl)-1-oxopropan-2-yl]carbamate
CID 126011117
benzyl N-[1-(benzylamino)-1-oxo-3-phenylpropan-2-yl]carbamate
CID 4805903
(3S)-4-[[(2S)-3-carboxy-1-oxo-1-(propylamino)propan-2-yl]amino]-4-oxo-3-[[(2S)-3-phenyl-2-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]butanoic acid
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benzyl N-[1-oxo-1-(2-phenoxyethylamino)-3-phenylpropan-2-yl]carbamate
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benzyl N-[(2S)-1-[[(2R)-1-(hydroxyamino)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
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Frequently Asked Questions

What is the IUPAC name of benzyl N-[1-[[3-(butan-2-ylamino)-3-oxopropyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate?
The IUPAC name of benzyl N-[1-[[3-(butan-2-ylamino)-3-oxopropyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate (CID 55948171) is benzyl N-[1-[[3-(butan-2-ylamino)-3-oxopropyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate.
What is the SMILES notation for benzyl N-[1-[[3-(butan-2-ylamino)-3-oxopropyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate?
The canonical SMILES for benzyl N-[1-[[3-(butan-2-ylamino)-3-oxopropyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate is CCC(C)NC(=O)CCNC(=O)C(Cc1ccccc1)NC(=O)OCc1ccccc1.
What is the InChIKey of benzyl N-[1-[[3-(butan-2-ylamino)-3-oxopropyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate?
The InChIKey is XPWVPJZUTGREOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N3O4/c1-3-18(2)26-22(28)14-15-25-23(29)21(16-19-10-6-4-7-11-19)27-24(30)31-17-20-12-8-5-9-13-20/h4-13,18,21H,3,14-17H2,1-2H3,(H,25,29)(H,26,28)(H,27,30).
What are the key properties of benzyl N-[1-[[3-(butan-2-ylamino)-3-oxopropyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate?
benzyl N-[1-[[3-(butan-2-ylamino)-3-oxopropyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate has a molecular weight of 425.53 g/mol, XLogP of 2.95, 11 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[1-[[3-(butan-2-ylamino)-3-oxopropyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate is sourced from PubChem (CID 55948171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).