benzyl N-[(2S)-1-[[(3S)-1-(benzylamino)-4-methyl-1,2-dioxopentan-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate

C30H33N3O5 — CID 10369254

IUPACbenzyl N-[(2S)-1-[[(3S)-1-(benzylamino)-4-methyl-1,2-dioxopentan-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
SMILESCC(C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1)C(=O)C(=O)NCc1ccccc1
InChIInChI=1S/C30H33N3O5/c1-21(2)26(27(34)29(36)31-19-23-14-8-4-9-15-23)33-28(35)25(18-22-12-6-3-7-13-22)32-30(37)38-20-24-16-10-5-11-17-24/h3-17,21,25-26H,18-20H2,1-2H3,(H,31,36)(H,32,37)(H,33,35)/t25-,26-/m0/s1
InChIKeyUOCVVIJHGZOZBB-UIOOFZCWSA-N
MW515.61 g/mol
LogP3.55
Rot. Bonds12

About benzyl N-[(2S)-1-[[(3S)-1-(benzylamino)-4-methyl-1,2-dioxopentan-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate

benzyl N-[(2S)-1-[[(3S)-1-(benzylamino)-4-methyl-1,2-dioxopentan-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate (PubChem CID 10369254) has the molecular formula C30H33N3O5 and a molecular weight of 515.61 g/mol. Its IUPAC name is benzyl N-[(2S)-1-[[(3S)-1-(benzylamino)-4-methyl-1,2-dioxopentan-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(2S)-1-[[(3S)-1-(benzylamino)-4-methyl-1,2-dioxopentan-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
PubChem CID10369254
Molecular FormulaC30H33N3O5
Molecular Weight515.61 g/mol
Exact Mass515.24
IUPAC Namebenzyl N-[(2S)-1-[[(3S)-1-(benzylamino)-4-methyl-1,2-dioxopentan-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
SMILESCC(C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1)C(=O)C(=O)NCc1ccccc1
InChIInChI=1S/C30H33N3O5/c1-21(2)26(27(34)29(36)31-19-23-14-8-4-9-15-23)33-28(35)25(18-22-12-6-3-7-13-22)32-30(37)38-20-24-16-10-5-11-17-24/h3-17,21,25-26H,18-20H2,1-2H3,(H,31,36)(H,32,37)(H,33,35)/t25-,26-/m0/s1
InChIKeyUOCVVIJHGZOZBB-UIOOFZCWSA-N
XLogP3.55
TPSA113.60 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.61
LogP ≤ 53.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

Analyze benzyl N-[(2S)-1-[[(3S)-1-(benzylamino)-4-methyl-1,2-dioxopentan-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate with MolForge

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Related Compounds

(2R)-3-methyl-2-[[3-phenyl-2-[[(2R)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]butanoic acid
CID 21149114
benzyl N-[1-(benzylamino)-1-oxo-3-phenylpropan-2-yl]carbamate
CID 4805903
(2S)-2-[[(2S)-3-(4-hydroxyphenyl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]-3-methylbutanoic acid
CID 6992485
(2S)-2-[[(2R)-3-(4-hydroxyphenyl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]-3-methylbutanoate
CID 86308261
methyl (2S)-3-methyl-2-[[(2R)-3-phenyl-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]butanoate
CID 14581841
benzyl 2-[[3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoate
CID 4054781
benzyl (2S)-2-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoate
CID 14367196
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-[(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-3-phenyl-1-[16-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]hexadecylamino]propan-2-yl]carbamate
CID 71491760
benzyl N-[(2S)-1-[[(2R)-1-(hydroxyamino)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 13386576
(2S)-2-[[(2S)-2-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]propanoic acid
CID 12990551

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2S)-1-[[(3S)-1-(benzylamino)-4-methyl-1,2-dioxopentan-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate?
The IUPAC name of benzyl N-[(2S)-1-[[(3S)-1-(benzylamino)-4-methyl-1,2-dioxopentan-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate (CID 10369254) is benzyl N-[(2S)-1-[[(3S)-1-(benzylamino)-4-methyl-1,2-dioxopentan-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate.
What is the SMILES notation for benzyl N-[(2S)-1-[[(3S)-1-(benzylamino)-4-methyl-1,2-dioxopentan-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate?
The canonical SMILES for benzyl N-[(2S)-1-[[(3S)-1-(benzylamino)-4-methyl-1,2-dioxopentan-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate is CC(C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1)C(=O)C(=O)NCc1ccccc1.
What is the InChIKey of benzyl N-[(2S)-1-[[(3S)-1-(benzylamino)-4-methyl-1,2-dioxopentan-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate?
The InChIKey is UOCVVIJHGZOZBB-UIOOFZCWSA-N. The full InChI is InChI=1S/C30H33N3O5/c1-21(2)26(27(34)29(36)31-19-23-14-8-4-9-15-23)33-28(35)25(18-22-12-6-3-7-13-22)32-30(37)38-20-24-16-10-5-11-17-24/h3-17,21,25-26H,18-20H2,1-2H3,(H,31,36)(H,32,37)(H,33,35)/t25-,26-/m0/s1.
What are the key properties of benzyl N-[(2S)-1-[[(3S)-1-(benzylamino)-4-methyl-1,2-dioxopentan-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate?
benzyl N-[(2S)-1-[[(3S)-1-(benzylamino)-4-methyl-1,2-dioxopentan-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate has a molecular weight of 515.61 g/mol, XLogP of 3.55, 12 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(2S)-1-[[(3S)-1-(benzylamino)-4-methyl-1,2-dioxopentan-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate is sourced from PubChem (CID 10369254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).