benzyl N-[(2S)-1-[[(2S)-1-[[(2S)-4-amino-1,4-dioxo-1-[2-[3-(2-phenylethyl)oxirane-2-carbonyl]hydrazinyl]butan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamate

C29H36N6O8 — CID 10054236

IUPACbenzyl N-[(2S)-1-[[(2S)-1-[[(2S)-4-amino-1,4-dioxo-1-[2-[3-(2-phenylethyl)oxirane-2-carbonyl]hydrazinyl]butan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamate
SMILESC[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(N)=O)C(=O)NNC(=O)C1OC1CCc1ccccc1
InChIInChI=1S/C29H36N6O8/c1-17(31-25(37)18(2)32-29(41)42-16-20-11-7-4-8-12-20)26(38)33-21(15-23(30)36)27(39)34-35-28(40)24-22(43-24)14-13-19-9-5-3-6-10-19/h3-12,17-18,21-22,24H,13-16H2,1-2H3,(H2,30,36)(H,31,37)(H,32,41)(H,33,38)(H,34,39)(H,35,40)/t17-,18-,21-,22?,24?/m0/s1
InChIKeyASEFEICDWYDVLK-HNOCFUFBSA-N
MW596.64 g/mol
LogP-0.29
Rot. Bonds14

About benzyl N-[(2S)-1-[[(2S)-1-[[(2S)-4-amino-1,4-dioxo-1-[2-[3-(2-phenylethyl)oxirane-2-carbonyl]hydrazinyl]butan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamate

benzyl N-[(2S)-1-[[(2S)-1-[[(2S)-4-amino-1,4-dioxo-1-[2-[3-(2-phenylethyl)oxirane-2-carbonyl]hydrazinyl]butan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamate (PubChem CID 10054236) has the molecular formula C29H36N6O8 and a molecular weight of 596.64 g/mol. Its IUPAC name is benzyl N-[(2S)-1-[[(2S)-1-[[(2S)-4-amino-1,4-dioxo-1-[2-[3-(2-phenylethyl)oxirane-2-carbonyl]hydrazinyl]butan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(2S)-1-[[(2S)-1-[[(2S)-4-amino-1,4-dioxo-1-[2-[3-(2-phenylethyl)oxirane-2-carbonyl]hydrazinyl]butan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamate
PubChem CID10054236
Molecular FormulaC29H36N6O8
Molecular Weight596.64 g/mol
Exact Mass596.26
IUPAC Namebenzyl N-[(2S)-1-[[(2S)-1-[[(2S)-4-amino-1,4-dioxo-1-[2-[3-(2-phenylethyl)oxirane-2-carbonyl]hydrazinyl]butan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamate
SMILESC[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(N)=O)C(=O)NNC(=O)C1OC1CCc1ccccc1
InChIInChI=1S/C29H36N6O8/c1-17(31-25(37)18(2)32-29(41)42-16-20-11-7-4-8-12-20)26(38)33-21(15-23(30)36)27(39)34-35-28(40)24-22(43-24)14-13-19-9-5-3-6-10-19/h3-12,17-18,21-22,24H,13-16H2,1-2H3,(H2,30,36)(H,31,37)(H,32,41)(H,33,38)(H,34,39)(H,35,40)/t17-,18-,21-,22?,24?/m0/s1
InChIKeyASEFEICDWYDVLK-HNOCFUFBSA-N
XLogP-0.29
TPSA210.35 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.64
LogP ≤ 5-0.29
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze benzyl N-[(2S)-1-[[(2S)-1-[[(2S)-4-amino-1,4-dioxo-1-[2-[3-(2-phenylethyl)oxirane-2-carbonyl]hydrazinyl]butan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamate with MolForge

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Related Compounds

benzyl N-[(2S)-1-oxo-3-phenyl-1-[2-[3-(2-phenylethyl)oxirane-2-carbonyl]hydrazinyl]propan-2-yl]carbamate
CID 10368186
(2S)-2-[[(2S)-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]butanedioic acid
CID 131732930
ethyl 3-[[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]carbamoyl]oxirane-2-carboxylate
CID 10343980
benzyl N-[(2S)-1-[[(2S)-1-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 71421465
dibenzyl 2-[2-(phenylmethoxycarbonylamino)propanoylamino]butanedioate
CID 4086871
(3S)-4-[[(2S)-1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-4-oxo-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]propanoyl]amino]butanoic acid
CID 101067585
benzyl N-[4-amino-1-[2-[(2-methylpropan-2-yl)oxycarbonyl]hydrazinyl]-1,4-dioxobutan-2-yl]carbamate
CID 71436679
benzyl N-[(2S)-1-oxo-1-[[(2S)-1-oxo-1-[[(2S)-3-oxobutan-2-yl]amino]-3-phenylpropan-2-yl]amino]propan-2-yl]carbamate
CID 59171170
(2S)-2-[[(2S)-2-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]propanoic acid
CID 12990551
4-amino-4-oxo-2-[[2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]acetyl]amino]butanoic acid
CID 166977544
benzyl 2-[[3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoate
CID 4054781
benzyl (2S)-2-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoate
CID 14367196

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2S)-1-[[(2S)-1-[[(2S)-4-amino-1,4-dioxo-1-[2-[3-(2-phenylethyl)oxirane-2-carbonyl]hydrazinyl]butan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamate?
The IUPAC name of benzyl N-[(2S)-1-[[(2S)-1-[[(2S)-4-amino-1,4-dioxo-1-[2-[3-(2-phenylethyl)oxirane-2-carbonyl]hydrazinyl]butan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamate (CID 10054236) is benzyl N-[(2S)-1-[[(2S)-1-[[(2S)-4-amino-1,4-dioxo-1-[2-[3-(2-phenylethyl)oxirane-2-carbonyl]hydrazinyl]butan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamate.
What is the SMILES notation for benzyl N-[(2S)-1-[[(2S)-1-[[(2S)-4-amino-1,4-dioxo-1-[2-[3-(2-phenylethyl)oxirane-2-carbonyl]hydrazinyl]butan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamate?
The canonical SMILES for benzyl N-[(2S)-1-[[(2S)-1-[[(2S)-4-amino-1,4-dioxo-1-[2-[3-(2-phenylethyl)oxirane-2-carbonyl]hydrazinyl]butan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamate is C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(N)=O)C(=O)NNC(=O)C1OC1CCc1ccccc1.
What is the InChIKey of benzyl N-[(2S)-1-[[(2S)-1-[[(2S)-4-amino-1,4-dioxo-1-[2-[3-(2-phenylethyl)oxirane-2-carbonyl]hydrazinyl]butan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamate?
The InChIKey is ASEFEICDWYDVLK-HNOCFUFBSA-N. The full InChI is InChI=1S/C29H36N6O8/c1-17(31-25(37)18(2)32-29(41)42-16-20-11-7-4-8-12-20)26(38)33-21(15-23(30)36)27(39)34-35-28(40)24-22(43-24)14-13-19-9-5-3-6-10-19/h3-12,17-18,21-22,24H,13-16H2,1-2H3,(H2,30,36)(H,31,37)(H,32,41)(H,33,38)(H,34,39)(H,35,40)/t17-,18-,21-,22?,24?/m0/s1.
What are the key properties of benzyl N-[(2S)-1-[[(2S)-1-[[(2S)-4-amino-1,4-dioxo-1-[2-[3-(2-phenylethyl)oxirane-2-carbonyl]hydrazinyl]butan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamate?
benzyl N-[(2S)-1-[[(2S)-1-[[(2S)-4-amino-1,4-dioxo-1-[2-[3-(2-phenylethyl)oxirane-2-carbonyl]hydrazinyl]butan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamate has a molecular weight of 596.64 g/mol, XLogP of -0.29, 14 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(2S)-1-[[(2S)-1-[[(2S)-4-amino-1,4-dioxo-1-[2-[3-(2-phenylethyl)oxirane-2-carbonyl]hydrazinyl]butan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 10054236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).