benzyl N-[(2S)-1-[[(2S)-1-[(2Z)-2-[[5-chloro-2-[(3-chlorophenyl)methoxy]phenyl]methylidene]hydrazinyl]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamate

C34H32Cl2N4O7 — CID 126005396

IUPACbenzyl N-[(2S)-1-[[(2S)-1-[(2Z)-2-[[5-chloro-2-[(3-chlorophenyl)methoxy]phenyl]methylidene]hydrazinyl]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamate
SMILESO=C(N[C@@H](CO)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N/N=C\c1cc(Cl)ccc1OCc1cccc(Cl)c1)OCc1ccccc1
InChIInChI=1S/C34H32Cl2N4O7/c35-26-8-4-7-24(15-26)21-46-31-14-11-27(36)17-25(31)18-37-40-33(44)29(16-22-9-12-28(42)13-10-22)38-32(43)30(19-41)39-34(45)47-20-23-5-2-1-3-6-23/h1-15,17-18,29-30,41-42H,16,19-21H2,(H,38,43)(H,39,45)(H,40,44)/b37-18-/t29-,30-/m0/s1
InChIKeyOLFFAJQKVCSVMA-HQXMYZLGSA-N
MW679.56 g/mol
LogP4.74
Rot. Bonds14

About benzyl N-[(2S)-1-[[(2S)-1-[(2Z)-2-[[5-chloro-2-[(3-chlorophenyl)methoxy]phenyl]methylidene]hydrazinyl]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamate

benzyl N-[(2S)-1-[[(2S)-1-[(2Z)-2-[[5-chloro-2-[(3-chlorophenyl)methoxy]phenyl]methylidene]hydrazinyl]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamate (PubChem CID 126005396) has the molecular formula C34H32Cl2N4O7 and a molecular weight of 679.56 g/mol. Its IUPAC name is benzyl N-[(2S)-1-[[(2S)-1-[(2Z)-2-[[5-chloro-2-[(3-chlorophenyl)methoxy]phenyl]methylidene]hydrazinyl]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(2S)-1-[[(2S)-1-[(2Z)-2-[[5-chloro-2-[(3-chlorophenyl)methoxy]phenyl]methylidene]hydrazinyl]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamate
PubChem CID126005396
Molecular FormulaC34H32Cl2N4O7
Molecular Weight679.56 g/mol
Exact Mass678.16
IUPAC Namebenzyl N-[(2S)-1-[[(2S)-1-[(2Z)-2-[[5-chloro-2-[(3-chlorophenyl)methoxy]phenyl]methylidene]hydrazinyl]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamate
SMILESO=C(N[C@@H](CO)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N/N=C\c1cc(Cl)ccc1OCc1cccc(Cl)c1)OCc1ccccc1
InChIInChI=1S/C34H32Cl2N4O7/c35-26-8-4-7-24(15-26)21-46-31-14-11-27(36)17-25(31)18-37-40-33(44)29(16-22-9-12-28(42)13-10-22)38-32(43)30(19-41)39-34(45)47-20-23-5-2-1-3-6-23/h1-15,17-18,29-30,41-42H,16,19-21H2,(H,38,43)(H,39,45)(H,40,44)/b37-18-/t29-,30-/m0/s1
InChIKeyOLFFAJQKVCSVMA-HQXMYZLGSA-N
XLogP4.74
TPSA158.58 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500679.56
LogP ≤ 54.74
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze benzyl N-[(2S)-1-[[(2S)-1-[(2Z)-2-[[5-chloro-2-[(3-chlorophenyl)methoxy]phenyl]methylidene]hydrazinyl]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamate with MolForge

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Related Compounds

benzyl N-[(2S)-1-[[(2S)-1-[(2Z)-2-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]hydrazinyl]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamate
CID 137120713
benzyl N-[(2S)-1-[[(2S)-1-[(2Z)-2-[(3-ethoxy-4-hydroxy-5-iodophenyl)methylidene]hydrazinyl]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamate
CID 137120943
ethyl 2-[2-bromo-4-[(Z)-[[(2S)-3-(4-hydroxyphenyl)-2-[[(2S)-3-hydroxy-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]hydrazinylidene]methyl]phenoxy]acetate
CID 126004827
benzyl N-[(2S)-3-hydroxy-1-[[(2S)-3-(4-hydroxyphenyl)-1-[(2Z)-2-[(6-methyl-1,3-benzodioxol-5-yl)methylidene]hydrazinyl]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamate
CID 126008430
benzyl N-[(2S)-3-hydroxy-1-[[(2S)-3-(4-hydroxyphenyl)-1-[(2Z)-2-[(1-methylindol-3-yl)methylidene]hydrazinyl]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamate
CID 126006025
benzyl N-[(2S)-1-[[(2S)-1-[(2Z)-2-[[1-[(3,4-dichlorophenyl)methyl]indol-3-yl]methylidene]hydrazinyl]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamate
CID 126011495
benzyl N-[(2S)-1-[[(2S)-1-[(2Z)-2-[(5-bromo-3-methoxy-2-prop-2-ynoxyphenyl)methylidene]hydrazinyl]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamate
CID 126003867
N-[(E)-[5-chloro-2-[(3-chlorophenyl)methoxy]phenyl]methylideneamino]-2-hydroxy-2-phenylacetamide
CID 21379993
benzyl N-[(2S)-1-[[(2S)-1-[(2Z)-2-[[4-(2-anilino-2-oxoethoxy)-3-ethoxyphenyl]methylidene]hydrazinyl]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamate
CID 126006475
(2S)-3-hydroxy-2-[[(2S)-3-(4-hydroxyphenyl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoic acid
CID 6992454
benzyl N-[(2S)-1-[(2Z)-2-[(5-chloro-2-methoxyphenyl)methylidene]hydrazinyl]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamate
CID 126000976
benzyl N-[(2S)-1-[[1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamate
CID 44725010

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2S)-1-[[(2S)-1-[(2Z)-2-[[5-chloro-2-[(3-chlorophenyl)methoxy]phenyl]methylidene]hydrazinyl]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamate?
The IUPAC name of benzyl N-[(2S)-1-[[(2S)-1-[(2Z)-2-[[5-chloro-2-[(3-chlorophenyl)methoxy]phenyl]methylidene]hydrazinyl]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamate (CID 126005396) is benzyl N-[(2S)-1-[[(2S)-1-[(2Z)-2-[[5-chloro-2-[(3-chlorophenyl)methoxy]phenyl]methylidene]hydrazinyl]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamate.
What is the SMILES notation for benzyl N-[(2S)-1-[[(2S)-1-[(2Z)-2-[[5-chloro-2-[(3-chlorophenyl)methoxy]phenyl]methylidene]hydrazinyl]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamate?
The canonical SMILES for benzyl N-[(2S)-1-[[(2S)-1-[(2Z)-2-[[5-chloro-2-[(3-chlorophenyl)methoxy]phenyl]methylidene]hydrazinyl]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamate is O=C(N[C@@H](CO)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N/N=C\c1cc(Cl)ccc1OCc1cccc(Cl)c1)OCc1ccccc1.
What is the InChIKey of benzyl N-[(2S)-1-[[(2S)-1-[(2Z)-2-[[5-chloro-2-[(3-chlorophenyl)methoxy]phenyl]methylidene]hydrazinyl]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamate?
The InChIKey is OLFFAJQKVCSVMA-HQXMYZLGSA-N. The full InChI is InChI=1S/C34H32Cl2N4O7/c35-26-8-4-7-24(15-26)21-46-31-14-11-27(36)17-25(31)18-37-40-33(44)29(16-22-9-12-28(42)13-10-22)38-32(43)30(19-41)39-34(45)47-20-23-5-2-1-3-6-23/h1-15,17-18,29-30,41-42H,16,19-21H2,(H,38,43)(H,39,45)(H,40,44)/b37-18-/t29-,30-/m0/s1.
What are the key properties of benzyl N-[(2S)-1-[[(2S)-1-[(2Z)-2-[[5-chloro-2-[(3-chlorophenyl)methoxy]phenyl]methylidene]hydrazinyl]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamate?
benzyl N-[(2S)-1-[[(2S)-1-[(2Z)-2-[[5-chloro-2-[(3-chlorophenyl)methoxy]phenyl]methylidene]hydrazinyl]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamate has a molecular weight of 679.56 g/mol, XLogP of 4.74, 14 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(2S)-1-[[(2S)-1-[(2Z)-2-[[5-chloro-2-[(3-chlorophenyl)methoxy]phenyl]methylidene]hydrazinyl]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 126005396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).