benzyl (NE)-N-[amino-[[5-[[2-(phenylmethoxycarbonylaminomethyl)phenyl]carbamoyl]-1H-pyrrole-2-carbonyl]amino]methylidene]carbamate

C30H28N6O6 — CID 54754158

IUPACbenzyl (NE)-N-[amino-[[5-[[2-(phenylmethoxycarbonylaminomethyl)phenyl]carbamoyl]-1H-pyrrole-2-carbonyl]amino]methylidene]carbamate
SMILESN/C(=N\C(=O)OCc1ccccc1)NC(=O)c1ccc(C(=O)Nc2ccccc2CNC(=O)OCc2ccccc2)[nH]1
InChIInChI=1S/C30H28N6O6/c31-28(36-30(40)42-19-21-11-5-2-6-12-21)35-27(38)25-16-15-24(33-25)26(37)34-23-14-8-7-13-22(23)17-32-29(39)41-18-20-9-3-1-4-10-20/h1-16,33H,17-19H2,(H,32,39)(H,34,37)(H3,31,35,36,38,40)
InChIKeyNNWJPYVRNFXWTI-UHFFFAOYSA-N
MW568.59 g/mol
LogP4.07
Rot. Bonds9

About benzyl (NE)-N-[amino-[[5-[[2-(phenylmethoxycarbonylaminomethyl)phenyl]carbamoyl]-1H-pyrrole-2-carbonyl]amino]methylidene]carbamate

benzyl (NE)-N-[amino-[[5-[[2-(phenylmethoxycarbonylaminomethyl)phenyl]carbamoyl]-1H-pyrrole-2-carbonyl]amino]methylidene]carbamate (PubChem CID 54754158) has the molecular formula C30H28N6O6 and a molecular weight of 568.59 g/mol. Its IUPAC name is benzyl (NE)-N-[amino-[[5-[[2-(phenylmethoxycarbonylaminomethyl)phenyl]carbamoyl]-1H-pyrrole-2-carbonyl]amino]methylidene]carbamate.

Molecular Properties

Compound Namebenzyl (NE)-N-[amino-[[5-[[2-(phenylmethoxycarbonylaminomethyl)phenyl]carbamoyl]-1H-pyrrole-2-carbonyl]amino]methylidene]carbamate
PubChem CID54754158
Molecular FormulaC30H28N6O6
Molecular Weight568.59 g/mol
Exact Mass568.21
IUPAC Namebenzyl (NE)-N-[amino-[[5-[[2-(phenylmethoxycarbonylaminomethyl)phenyl]carbamoyl]-1H-pyrrole-2-carbonyl]amino]methylidene]carbamate
SMILESN/C(=N\C(=O)OCc1ccccc1)NC(=O)c1ccc(C(=O)Nc2ccccc2CNC(=O)OCc2ccccc2)[nH]1
InChIInChI=1S/C30H28N6O6/c31-28(36-30(40)42-19-21-11-5-2-6-12-21)35-27(38)25-16-15-24(33-25)26(37)34-23-14-8-7-13-22(23)17-32-29(39)41-18-20-9-3-1-4-10-20/h1-16,33H,17-19H2,(H,32,39)(H,34,37)(H3,31,35,36,38,40)
InChIKeyNNWJPYVRNFXWTI-UHFFFAOYSA-N
XLogP4.07
TPSA177.00 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500568.59
LogP ≤ 54.07
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze benzyl (NE)-N-[amino-[[5-[[2-(phenylmethoxycarbonylaminomethyl)phenyl]carbamoyl]-1H-pyrrole-2-carbonyl]amino]methylidene]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

benzyl (NE)-N-[amino-[(5-formyl-1H-pyrrole-2-carbonyl)amino]methylidene]carbamate
CID 177424221
benzyl N-[amino-[[4-(2-hydroxyphenyl)phenyl]methoxycarbonylamino]methylidene]carbamate
CID 68634310
benzyl N-[[6-(phenylmethoxycarbonylaminomethyl)-1,2,4,5-tetrazin-3-yl]methyl]carbamate
CID 71477342
benzyl N-(2-iodophenyl)carbamate
CID 10959121
benzyl N-[2-(2-iodoanilino)-2-oxoethyl]carbamate
CID 18930613
(4-fluorophenyl)methyl N-benzylcarbamate
CID 11334433
benzyl N-(phenylmethoxycarbonylaminomethyl)carbamate
CID 13001569
benzyl N-(2-amino-2-oxoethyl)carbamate
CID 69459510
benzyl N-[[4-(methylcarbamoyl)phenyl]methyl]carbamate
CID 1480002
benzyl (NZ)-N-[amino-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]methylidene]carbamate
CID 18525446
benzyl N-[[5-methyl-2-(2-methylpropanoylamino)thiophen-3-yl]methyl]carbamate
CID 130357633
acetamide;2-(phenylmethoxycarbonylamino)acetic acid
CID 142382396

Frequently Asked Questions

What is the IUPAC name of benzyl (NE)-N-[amino-[[5-[[2-(phenylmethoxycarbonylaminomethyl)phenyl]carbamoyl]-1H-pyrrole-2-carbonyl]amino]methylidene]carbamate?
The IUPAC name of benzyl (NE)-N-[amino-[[5-[[2-(phenylmethoxycarbonylaminomethyl)phenyl]carbamoyl]-1H-pyrrole-2-carbonyl]amino]methylidene]carbamate (CID 54754158) is benzyl (NE)-N-[amino-[[5-[[2-(phenylmethoxycarbonylaminomethyl)phenyl]carbamoyl]-1H-pyrrole-2-carbonyl]amino]methylidene]carbamate.
What is the SMILES notation for benzyl (NE)-N-[amino-[[5-[[2-(phenylmethoxycarbonylaminomethyl)phenyl]carbamoyl]-1H-pyrrole-2-carbonyl]amino]methylidene]carbamate?
The canonical SMILES for benzyl (NE)-N-[amino-[[5-[[2-(phenylmethoxycarbonylaminomethyl)phenyl]carbamoyl]-1H-pyrrole-2-carbonyl]amino]methylidene]carbamate is N/C(=N\C(=O)OCc1ccccc1)NC(=O)c1ccc(C(=O)Nc2ccccc2CNC(=O)OCc2ccccc2)[nH]1.
What is the InChIKey of benzyl (NE)-N-[amino-[[5-[[2-(phenylmethoxycarbonylaminomethyl)phenyl]carbamoyl]-1H-pyrrole-2-carbonyl]amino]methylidene]carbamate?
The InChIKey is NNWJPYVRNFXWTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28N6O6/c31-28(36-30(40)42-19-21-11-5-2-6-12-21)35-27(38)25-16-15-24(33-25)26(37)34-23-14-8-7-13-22(23)17-32-29(39)41-18-20-9-3-1-4-10-20/h1-16,33H,17-19H2,(H,32,39)(H,34,37)(H3,31,35,36,38,40).
What are the key properties of benzyl (NE)-N-[amino-[[5-[[2-(phenylmethoxycarbonylaminomethyl)phenyl]carbamoyl]-1H-pyrrole-2-carbonyl]amino]methylidene]carbamate?
benzyl (NE)-N-[amino-[[5-[[2-(phenylmethoxycarbonylaminomethyl)phenyl]carbamoyl]-1H-pyrrole-2-carbonyl]amino]methylidene]carbamate has a molecular weight of 568.59 g/mol, XLogP of 4.07, 9 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (NE)-N-[amino-[[5-[[2-(phenylmethoxycarbonylaminomethyl)phenyl]carbamoyl]-1H-pyrrole-2-carbonyl]amino]methylidene]carbamate is sourced from PubChem (CID 54754158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).