benzyl 4-[[(4S)-5-oxo-5-phenylmethoxy-4-(phenylmethoxycarbonylamino)pentanoyl]amino]benzoate

C34H32N2O7 — CID 139643103

IUPACbenzyl 4-[[(4S)-5-oxo-5-phenylmethoxy-4-(phenylmethoxycarbonylamino)pentanoyl]amino]benzoate
SMILESO=C(CC[C@H](NC(=O)OCc1ccccc1)C(=O)OCc1ccccc1)Nc1ccc(C(=O)OCc2ccccc2)cc1
InChIInChI=1S/C34H32N2O7/c37-31(35-29-18-16-28(17-19-29)32(38)41-22-25-10-4-1-5-11-25)21-20-30(33(39)42-23-26-12-6-2-7-13-26)36-34(40)43-24-27-14-8-3-9-15-27/h1-19,30H,20-24H2,(H,35,37)(H,36,40)/t30-/m0/s1
InChIKeyTWOMGKYAVPBPSI-PMERELPUSA-N
MW580.64 g/mol
LogP5.80
Rot. Bonds13

About benzyl 4-[[(4S)-5-oxo-5-phenylmethoxy-4-(phenylmethoxycarbonylamino)pentanoyl]amino]benzoate

benzyl 4-[[(4S)-5-oxo-5-phenylmethoxy-4-(phenylmethoxycarbonylamino)pentanoyl]amino]benzoate (PubChem CID 139643103) has the molecular formula C34H32N2O7 and a molecular weight of 580.64 g/mol. Its IUPAC name is benzyl 4-[[(4S)-5-oxo-5-phenylmethoxy-4-(phenylmethoxycarbonylamino)pentanoyl]amino]benzoate.

Molecular Properties

Compound Namebenzyl 4-[[(4S)-5-oxo-5-phenylmethoxy-4-(phenylmethoxycarbonylamino)pentanoyl]amino]benzoate
PubChem CID139643103
Molecular FormulaC34H32N2O7
Molecular Weight580.64 g/mol
Exact Mass580.22
IUPAC Namebenzyl 4-[[(4S)-5-oxo-5-phenylmethoxy-4-(phenylmethoxycarbonylamino)pentanoyl]amino]benzoate
SMILESO=C(CC[C@H](NC(=O)OCc1ccccc1)C(=O)OCc1ccccc1)Nc1ccc(C(=O)OCc2ccccc2)cc1
InChIInChI=1S/C34H32N2O7/c37-31(35-29-18-16-28(17-19-29)32(38)41-22-25-10-4-1-5-11-25)21-20-30(33(39)42-23-26-12-6-2-7-13-26)36-34(40)43-24-27-14-8-3-9-15-27/h1-19,30H,20-24H2,(H,35,37)(H,36,40)/t30-/m0/s1
InChIKeyTWOMGKYAVPBPSI-PMERELPUSA-N
XLogP5.80
TPSA120.03 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.64
LogP ≤ 55.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze benzyl 4-[[(4S)-5-oxo-5-phenylmethoxy-4-(phenylmethoxycarbonylamino)pentanoyl]amino]benzoate with MolForge

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Related Compounds

benzyl (2S)-5-[[(2S)-3-hydroxy-1-oxo-1-phenylmethoxypropan-2-yl]amino]-5-oxo-2-(phenylmethoxycarbonylamino)pentanoate
CID 11071675
benzyl (2S)-5-(2,2-diphenylhydrazinyl)-5-oxo-2-(phenylmethoxycarbonylamino)pentanoate
CID 126007491
benzyl (2S)-5-(cyclopropylamino)-5-oxo-2-(phenylmethoxycarbonylamino)pentanoate
CID 155726369
3-(3-anilino-3-oxopropyl)sulfanyl-2-(phenylmethoxycarbonylamino)propanoic acid
CID 113235906
benzyl N-[(3S)-6-[[(3S)-2,6-dioxoheptan-3-yl]amino]-2,6-dioxohexan-3-yl]carbamate
CID 130398412
ethyl (2S)-5-[[(2S)-1-ethoxy-3-hydroxy-1-oxopropan-2-yl]amino]-5-oxo-2-(phenylmethoxycarbonylamino)pentanoate
CID 59821487
benzyl 3-phenyl-2-(phenylmethoxycarbonylamino)propanoate
CID 4283517
benzyl (2S)-6-amino-2-(phenylmethoxycarbonylamino)hexanoate
CID 7408212
(4S)-5-(4-methylanilino)-5-oxo-4-(phenylmethoxycarbonylamino)pentanoic acid
CID 10690521
benzyl 5-[[(3Z)-hexa-1,3,5-trien-2-yl]amino]-5-oxo-2-(phenylmethoxycarbonylamino)pentanoate
CID 144963457
methyl (2S)-5-oxo-5-phenyl-2-(phenylmethoxycarbonylamino)pentanoate
CID 15382400
ethyl 4-[[4-methyl-5-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-phenylmethoxybutanoyl]amino]pentanoyl]amino]benzoate
CID 70142785

Frequently Asked Questions

What is the IUPAC name of benzyl 4-[[(4S)-5-oxo-5-phenylmethoxy-4-(phenylmethoxycarbonylamino)pentanoyl]amino]benzoate?
The IUPAC name of benzyl 4-[[(4S)-5-oxo-5-phenylmethoxy-4-(phenylmethoxycarbonylamino)pentanoyl]amino]benzoate (CID 139643103) is benzyl 4-[[(4S)-5-oxo-5-phenylmethoxy-4-(phenylmethoxycarbonylamino)pentanoyl]amino]benzoate.
What is the SMILES notation for benzyl 4-[[(4S)-5-oxo-5-phenylmethoxy-4-(phenylmethoxycarbonylamino)pentanoyl]amino]benzoate?
The canonical SMILES for benzyl 4-[[(4S)-5-oxo-5-phenylmethoxy-4-(phenylmethoxycarbonylamino)pentanoyl]amino]benzoate is O=C(CC[C@H](NC(=O)OCc1ccccc1)C(=O)OCc1ccccc1)Nc1ccc(C(=O)OCc2ccccc2)cc1.
What is the InChIKey of benzyl 4-[[(4S)-5-oxo-5-phenylmethoxy-4-(phenylmethoxycarbonylamino)pentanoyl]amino]benzoate?
The InChIKey is TWOMGKYAVPBPSI-PMERELPUSA-N. The full InChI is InChI=1S/C34H32N2O7/c37-31(35-29-18-16-28(17-19-29)32(38)41-22-25-10-4-1-5-11-25)21-20-30(33(39)42-23-26-12-6-2-7-13-26)36-34(40)43-24-27-14-8-3-9-15-27/h1-19,30H,20-24H2,(H,35,37)(H,36,40)/t30-/m0/s1.
What are the key properties of benzyl 4-[[(4S)-5-oxo-5-phenylmethoxy-4-(phenylmethoxycarbonylamino)pentanoyl]amino]benzoate?
benzyl 4-[[(4S)-5-oxo-5-phenylmethoxy-4-(phenylmethoxycarbonylamino)pentanoyl]amino]benzoate has a molecular weight of 580.64 g/mol, XLogP of 5.80, 13 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-[[(4S)-5-oxo-5-phenylmethoxy-4-(phenylmethoxycarbonylamino)pentanoyl]amino]benzoate is sourced from PubChem (CID 139643103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).