benzyl (3S)-3-amino-7-[benzyl-(2-methoxy-2-oxoethyl)amino]-5-methyl-4,7-dioxo-6-(phenylmethoxycarbonylamino)heptanoate

C33H37N3O8 — CID 54423525

IUPACbenzyl (3S)-3-amino-7-[benzyl-(2-methoxy-2-oxoethyl)amino]-5-methyl-4,7-dioxo-6-(phenylmethoxycarbonylamino)heptanoate
SMILESCOC(=O)CN(Cc1ccccc1)C(=O)C(NC(=O)OCc1ccccc1)C(C)C(=O)[C@@H](N)CC(=O)OCc1ccccc1
InChIInChI=1S/C33H37N3O8/c1-23(31(39)27(34)18-28(37)43-21-25-14-8-4-9-15-25)30(35-33(41)44-22-26-16-10-5-11-17-26)32(40)36(20-29(38)42-2)19-24-12-6-3-7-13-24/h3-17,23,27,30H,18-22,34H2,1-2H3,(H,35,41)/t23?,27-,30?/m0/s1
InChIKeyWCMAIAOPRDTNLT-VTIINTLQSA-N
MW603.67 g/mol
LogP3.15
Rot. Bonds15

About benzyl (3S)-3-amino-7-[benzyl-(2-methoxy-2-oxoethyl)amino]-5-methyl-4,7-dioxo-6-(phenylmethoxycarbonylamino)heptanoate

benzyl (3S)-3-amino-7-[benzyl-(2-methoxy-2-oxoethyl)amino]-5-methyl-4,7-dioxo-6-(phenylmethoxycarbonylamino)heptanoate (PubChem CID 54423525) has the molecular formula C33H37N3O8 and a molecular weight of 603.67 g/mol. Its IUPAC name is benzyl (3S)-3-amino-7-[benzyl-(2-methoxy-2-oxoethyl)amino]-5-methyl-4,7-dioxo-6-(phenylmethoxycarbonylamino)heptanoate.

Molecular Properties

Compound Namebenzyl (3S)-3-amino-7-[benzyl-(2-methoxy-2-oxoethyl)amino]-5-methyl-4,7-dioxo-6-(phenylmethoxycarbonylamino)heptanoate
PubChem CID54423525
Molecular FormulaC33H37N3O8
Molecular Weight603.67 g/mol
Exact Mass603.26
IUPAC Namebenzyl (3S)-3-amino-7-[benzyl-(2-methoxy-2-oxoethyl)amino]-5-methyl-4,7-dioxo-6-(phenylmethoxycarbonylamino)heptanoate
SMILESCOC(=O)CN(Cc1ccccc1)C(=O)C(NC(=O)OCc1ccccc1)C(C)C(=O)[C@@H](N)CC(=O)OCc1ccccc1
InChIInChI=1S/C33H37N3O8/c1-23(31(39)27(34)18-28(37)43-21-25-14-8-4-9-15-25)30(35-33(41)44-22-26-16-10-5-11-17-26)32(40)36(20-29(38)42-2)19-24-12-6-3-7-13-24/h3-17,23,27,30H,18-22,34H2,1-2H3,(H,35,41)/t23?,27-,30?/m0/s1
InChIKeyWCMAIAOPRDTNLT-VTIINTLQSA-N
XLogP3.15
TPSA154.33 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500603.67
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Related Compounds

3-amino-4-[benzyl-(2-methoxy-2-oxoethyl)amino]-4-oxobutanoic acid
CID 64896315
methyl 2-[2-aminobutanoyl(benzyl)amino]acetate
CID 54872543
methyl 2-[[(2S)-2-amino-3-methylbutanoyl]-benzylamino]acetate
CID 61163965
methyl 3-methyl-2-(phenylmethoxycarbonylamino)butanoate
CID 12675847
benzyl N-[(2S)-1-[methoxy(methyl)amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 10469699
benzyl N-[(2S)-3-methyl-1-oxo-1-(propan-2-ylamino)butan-2-yl]carbamate
CID 70701209
methyl 2-[benzyl-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]acetate
CID 59710144
methyl (3S)-4-methyl-3-(phenylmethoxycarbonylamino)pentanoate
CID 71742201
benzyl N-[(2S)-3-methyl-1-[methyl(3-phenylpropyl)amino]-1-oxobutan-2-yl]carbamate
CID 154334566
benzyl (3R)-4-amino-3-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]-4-oxobutanoate
CID 26794712
methyl 3-oxo-5-(phenylmethoxycarbonylamino)hexanoate
CID 155487185
3-[benzyl-(2-methoxy-2-oxoethyl)amino]butanoic acid
CID 70081456

Frequently Asked Questions

What is the IUPAC name of benzyl (3S)-3-amino-7-[benzyl-(2-methoxy-2-oxoethyl)amino]-5-methyl-4,7-dioxo-6-(phenylmethoxycarbonylamino)heptanoate?
The IUPAC name of benzyl (3S)-3-amino-7-[benzyl-(2-methoxy-2-oxoethyl)amino]-5-methyl-4,7-dioxo-6-(phenylmethoxycarbonylamino)heptanoate (CID 54423525) is benzyl (3S)-3-amino-7-[benzyl-(2-methoxy-2-oxoethyl)amino]-5-methyl-4,7-dioxo-6-(phenylmethoxycarbonylamino)heptanoate.
What is the SMILES notation for benzyl (3S)-3-amino-7-[benzyl-(2-methoxy-2-oxoethyl)amino]-5-methyl-4,7-dioxo-6-(phenylmethoxycarbonylamino)heptanoate?
The canonical SMILES for benzyl (3S)-3-amino-7-[benzyl-(2-methoxy-2-oxoethyl)amino]-5-methyl-4,7-dioxo-6-(phenylmethoxycarbonylamino)heptanoate is COC(=O)CN(Cc1ccccc1)C(=O)C(NC(=O)OCc1ccccc1)C(C)C(=O)[C@@H](N)CC(=O)OCc1ccccc1.
What is the InChIKey of benzyl (3S)-3-amino-7-[benzyl-(2-methoxy-2-oxoethyl)amino]-5-methyl-4,7-dioxo-6-(phenylmethoxycarbonylamino)heptanoate?
The InChIKey is WCMAIAOPRDTNLT-VTIINTLQSA-N. The full InChI is InChI=1S/C33H37N3O8/c1-23(31(39)27(34)18-28(37)43-21-25-14-8-4-9-15-25)30(35-33(41)44-22-26-16-10-5-11-17-26)32(40)36(20-29(38)42-2)19-24-12-6-3-7-13-24/h3-17,23,27,30H,18-22,34H2,1-2H3,(H,35,41)/t23?,27-,30?/m0/s1.
What are the key properties of benzyl (3S)-3-amino-7-[benzyl-(2-methoxy-2-oxoethyl)amino]-5-methyl-4,7-dioxo-6-(phenylmethoxycarbonylamino)heptanoate?
benzyl (3S)-3-amino-7-[benzyl-(2-methoxy-2-oxoethyl)amino]-5-methyl-4,7-dioxo-6-(phenylmethoxycarbonylamino)heptanoate has a molecular weight of 603.67 g/mol, XLogP of 3.15, 15 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (3S)-3-amino-7-[benzyl-(2-methoxy-2-oxoethyl)amino]-5-methyl-4,7-dioxo-6-(phenylmethoxycarbonylamino)heptanoate is sourced from PubChem (CID 54423525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).