benzyl (2S)-3-[3-[3-iodo-2-methoxy-5-[(2S)-3-oxo-3-phenylmethoxy-2-(phenylmethoxycarbonylamino)propyl]phenyl]-4-methoxyphenyl]-2-(phenylmethoxycarbonylamino)propanoate

C50H47IN2O10 — CID 11535330

IUPACbenzyl (2S)-3-[3-[3-iodo-2-methoxy-5-[(2S)-3-oxo-3-phenylmethoxy-2-(phenylmethoxycarbonylamino)propyl]phenyl]-4-methoxyphenyl]-2-(phenylmethoxycarbonylamino)propanoate
SMILESCOc1ccc(C[C@H](NC(=O)OCc2ccccc2)C(=O)OCc2ccccc2)cc1-c1cc(C[C@H](NC(=O)OCc2ccccc2)C(=O)OCc2ccccc2)cc(I)c1OC
InChIInChI=1S/C50H47IN2O10/c1-58-45-24-23-38(28-43(47(54)60-30-34-15-7-3-8-16-34)52-49(56)62-32-36-19-11-5-12-20-36)25-40(45)41-26-39(27-42(51)46(41)59-2)29-44(48(55)61-31-35-17-9-4-10-18-35)53-50(57)63-33-37-21-13-6-14-22-37/h3-27,43-44H,28-33H2,1-2H3,(H,52,56)(H,53,57)/t43-,44-/m0/s1
InChIKeyVKHJNOHBTZRVSE-CXNSMIOJSA-N
MW962.83 g/mol
LogP9.14
Rot. Bonds19

About benzyl (2S)-3-[3-[3-iodo-2-methoxy-5-[(2S)-3-oxo-3-phenylmethoxy-2-(phenylmethoxycarbonylamino)propyl]phenyl]-4-methoxyphenyl]-2-(phenylmethoxycarbonylamino)propanoate

benzyl (2S)-3-[3-[3-iodo-2-methoxy-5-[(2S)-3-oxo-3-phenylmethoxy-2-(phenylmethoxycarbonylamino)propyl]phenyl]-4-methoxyphenyl]-2-(phenylmethoxycarbonylamino)propanoate (PubChem CID 11535330) has the molecular formula C50H47IN2O10 and a molecular weight of 962.83 g/mol. Its IUPAC name is benzyl (2S)-3-[3-[3-iodo-2-methoxy-5-[(2S)-3-oxo-3-phenylmethoxy-2-(phenylmethoxycarbonylamino)propyl]phenyl]-4-methoxyphenyl]-2-(phenylmethoxycarbonylamino)propanoate.

Molecular Properties

Compound Namebenzyl (2S)-3-[3-[3-iodo-2-methoxy-5-[(2S)-3-oxo-3-phenylmethoxy-2-(phenylmethoxycarbonylamino)propyl]phenyl]-4-methoxyphenyl]-2-(phenylmethoxycarbonylamino)propanoate
PubChem CID11535330
Molecular FormulaC50H47IN2O10
Molecular Weight962.83 g/mol
Exact Mass962.23
IUPAC Namebenzyl (2S)-3-[3-[3-iodo-2-methoxy-5-[(2S)-3-oxo-3-phenylmethoxy-2-(phenylmethoxycarbonylamino)propyl]phenyl]-4-methoxyphenyl]-2-(phenylmethoxycarbonylamino)propanoate
SMILESCOc1ccc(C[C@H](NC(=O)OCc2ccccc2)C(=O)OCc2ccccc2)cc1-c1cc(C[C@H](NC(=O)OCc2ccccc2)C(=O)OCc2ccccc2)cc(I)c1OC
InChIInChI=1S/C50H47IN2O10/c1-58-45-24-23-38(28-43(47(54)60-30-34-15-7-3-8-16-34)52-49(56)62-32-36-19-11-5-12-20-36)25-40(45)41-26-39(27-42(51)46(41)59-2)29-44(48(55)61-31-35-17-9-4-10-18-35)53-50(57)63-33-37-21-13-6-14-22-37/h3-27,43-44H,28-33H2,1-2H3,(H,52,56)(H,53,57)/t43-,44-/m0/s1
InChIKeyVKHJNOHBTZRVSE-CXNSMIOJSA-N
XLogP9.14
TPSA147.72 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds19
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500962.83
LogP ≤ 59.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze benzyl (2S)-3-[3-[3-iodo-2-methoxy-5-[(2S)-3-oxo-3-phenylmethoxy-2-(phenylmethoxycarbonylamino)propyl]phenyl]-4-methoxyphenyl]-2-(phenylmethoxycarbonylamino)propanoate with MolForge

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Related Compounds

methyl (2S)-3-[4-hydroxy-3-[2-hydroxy-3-iodo-5-[(2S)-3-methoxy-3-oxo-2-(phenylmethoxycarbonylamino)propyl]phenyl]-5-iodophenyl]-2-(phenylmethoxycarbonylamino)propanoate
CID 11115646
methyl (2S)-3-(4-hydroxy-3-iodophenyl)-2-(phenylmethoxycarbonylamino)propanoate
CID 10695066
(2S)-3-(3-amino-4-methoxyphenyl)-2-(phenylmethoxycarbonylamino)propanoic acid
CID 68910907
benzyl 3-phenyl-2-(phenylmethoxycarbonylamino)propanoate
CID 4283517
methyl 3-(3,4-dimethylphenyl)-2-(phenylmethoxycarbonylamino)propanoate
CID 18736717
(2S)-3-(4-hydroxy-3-methoxyphenyl)-2-(phenylmethoxycarbonylamino)propanoic acid
CID 18638341
benzyl 3-(4-hydroxyphenyl)-2-(phenylmethoxycarbonylamino)propanoate
CID 13169996
ethyl 3-(3,4-dihydroxyphenyl)-2-(phenylmethoxycarbonylamino)propanoate
CID 14562832
benzyl N-[(2S)-3-(3,4-diiodophenyl)-1-oxo-1-(2-oxopropylamino)propan-2-yl]carbamate
CID 11758370
methyl 3-phenyl-2-[(4-phenylphenyl)methoxycarbonylamino]propanoate
CID 12990920
(4-chlorophenyl)methyl 3-phenyl-2-(phenylmethoxycarbonylamino)propanoate
CID 3916130
benzyl 3-(4-amino-3-chlorophenyl)-2-(phenylmethoxycarbonylamino)propanoate
CID 141301976

Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-3-[3-[3-iodo-2-methoxy-5-[(2S)-3-oxo-3-phenylmethoxy-2-(phenylmethoxycarbonylamino)propyl]phenyl]-4-methoxyphenyl]-2-(phenylmethoxycarbonylamino)propanoate?
The IUPAC name of benzyl (2S)-3-[3-[3-iodo-2-methoxy-5-[(2S)-3-oxo-3-phenylmethoxy-2-(phenylmethoxycarbonylamino)propyl]phenyl]-4-methoxyphenyl]-2-(phenylmethoxycarbonylamino)propanoate (CID 11535330) is benzyl (2S)-3-[3-[3-iodo-2-methoxy-5-[(2S)-3-oxo-3-phenylmethoxy-2-(phenylmethoxycarbonylamino)propyl]phenyl]-4-methoxyphenyl]-2-(phenylmethoxycarbonylamino)propanoate.
What is the SMILES notation for benzyl (2S)-3-[3-[3-iodo-2-methoxy-5-[(2S)-3-oxo-3-phenylmethoxy-2-(phenylmethoxycarbonylamino)propyl]phenyl]-4-methoxyphenyl]-2-(phenylmethoxycarbonylamino)propanoate?
The canonical SMILES for benzyl (2S)-3-[3-[3-iodo-2-methoxy-5-[(2S)-3-oxo-3-phenylmethoxy-2-(phenylmethoxycarbonylamino)propyl]phenyl]-4-methoxyphenyl]-2-(phenylmethoxycarbonylamino)propanoate is COc1ccc(C[C@H](NC(=O)OCc2ccccc2)C(=O)OCc2ccccc2)cc1-c1cc(C[C@H](NC(=O)OCc2ccccc2)C(=O)OCc2ccccc2)cc(I)c1OC.
What is the InChIKey of benzyl (2S)-3-[3-[3-iodo-2-methoxy-5-[(2S)-3-oxo-3-phenylmethoxy-2-(phenylmethoxycarbonylamino)propyl]phenyl]-4-methoxyphenyl]-2-(phenylmethoxycarbonylamino)propanoate?
The InChIKey is VKHJNOHBTZRVSE-CXNSMIOJSA-N. The full InChI is InChI=1S/C50H47IN2O10/c1-58-45-24-23-38(28-43(47(54)60-30-34-15-7-3-8-16-34)52-49(56)62-32-36-19-11-5-12-20-36)25-40(45)41-26-39(27-42(51)46(41)59-2)29-44(48(55)61-31-35-17-9-4-10-18-35)53-50(57)63-33-37-21-13-6-14-22-37/h3-27,43-44H,28-33H2,1-2H3,(H,52,56)(H,53,57)/t43-,44-/m0/s1.
What are the key properties of benzyl (2S)-3-[3-[3-iodo-2-methoxy-5-[(2S)-3-oxo-3-phenylmethoxy-2-(phenylmethoxycarbonylamino)propyl]phenyl]-4-methoxyphenyl]-2-(phenylmethoxycarbonylamino)propanoate?
benzyl (2S)-3-[3-[3-iodo-2-methoxy-5-[(2S)-3-oxo-3-phenylmethoxy-2-(phenylmethoxycarbonylamino)propyl]phenyl]-4-methoxyphenyl]-2-(phenylmethoxycarbonylamino)propanoate has a molecular weight of 962.83 g/mol, XLogP of 9.14, 19 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S)-3-[3-[3-iodo-2-methoxy-5-[(2S)-3-oxo-3-phenylmethoxy-2-(phenylmethoxycarbonylamino)propyl]phenyl]-4-methoxyphenyl]-2-(phenylmethoxycarbonylamino)propanoate is sourced from PubChem (CID 11535330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).