benzyl 1-methyl-4-[[1-methyl-5-[(1-methyl-5-phenylmethoxycarbonylpyrrol-3-yl)carbamoyl]pyrrole-2-carbonyl]amino]pyrrole-2-carboxylate

C33H31N5O6 — CID 58945282

IUPACbenzyl 1-methyl-4-[[1-methyl-5-[(1-methyl-5-phenylmethoxycarbonylpyrrol-3-yl)carbamoyl]pyrrole-2-carbonyl]amino]pyrrole-2-carboxylate
SMILESCn1cc(NC(=O)c2ccc(C(=O)Nc3cc(C(=O)OCc4ccccc4)n(C)c3)n2C)cc1C(=O)OCc1ccccc1
InChIInChI=1S/C33H31N5O6/c1-36-18-24(16-28(36)32(41)43-20-22-10-6-4-7-11-22)34-30(39)26-14-15-27(38(26)3)31(40)35-25-17-29(37(2)19-25)33(42)44-21-23-12-8-5-9-13-23/h4-19H,20-21H2,1-3H3,(H,34,39)(H,35,40)
InChIKeyHPPPAOBQITWWEF-UHFFFAOYSA-N
MW593.64 g/mol
LogP4.92
Rot. Bonds10

About benzyl 1-methyl-4-[[1-methyl-5-[(1-methyl-5-phenylmethoxycarbonylpyrrol-3-yl)carbamoyl]pyrrole-2-carbonyl]amino]pyrrole-2-carboxylate

benzyl 1-methyl-4-[[1-methyl-5-[(1-methyl-5-phenylmethoxycarbonylpyrrol-3-yl)carbamoyl]pyrrole-2-carbonyl]amino]pyrrole-2-carboxylate (PubChem CID 58945282) has the molecular formula C33H31N5O6 and a molecular weight of 593.64 g/mol. Its IUPAC name is benzyl 1-methyl-4-[[1-methyl-5-[(1-methyl-5-phenylmethoxycarbonylpyrrol-3-yl)carbamoyl]pyrrole-2-carbonyl]amino]pyrrole-2-carboxylate.

Molecular Properties

Compound Namebenzyl 1-methyl-4-[[1-methyl-5-[(1-methyl-5-phenylmethoxycarbonylpyrrol-3-yl)carbamoyl]pyrrole-2-carbonyl]amino]pyrrole-2-carboxylate
PubChem CID58945282
Molecular FormulaC33H31N5O6
Molecular Weight593.64 g/mol
Exact Mass593.23
IUPAC Namebenzyl 1-methyl-4-[[1-methyl-5-[(1-methyl-5-phenylmethoxycarbonylpyrrol-3-yl)carbamoyl]pyrrole-2-carbonyl]amino]pyrrole-2-carboxylate
SMILESCn1cc(NC(=O)c2ccc(C(=O)Nc3cc(C(=O)OCc4ccccc4)n(C)c3)n2C)cc1C(=O)OCc1ccccc1
InChIInChI=1S/C33H31N5O6/c1-36-18-24(16-28(36)32(41)43-20-22-10-6-4-7-11-22)34-30(39)26-14-15-27(38(26)3)31(40)35-25-17-29(37(2)19-25)33(42)44-21-23-12-8-5-9-13-23/h4-19H,20-21H2,1-3H3,(H,34,39)(H,35,40)
InChIKeyHPPPAOBQITWWEF-UHFFFAOYSA-N
XLogP4.92
TPSA125.59 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500593.64
LogP ≤ 54.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

[4-[2-[[2-[[4-[2-(ethylamino)-2-oxoethyl]phenyl]methoxy]-2-oxoethyl]amino]-2-oxoethyl]phenyl]methyl 4-[[4-[(4-acetamido-1-methylpyrrole-2-carbonyl)amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carboxylate
CID 20614374
methyl 4-[[4-[[4-[(4-amino-1-methylpyrrole-2-carbonyl)amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carboxylate
CID 147658735
methyl 1-methyl-4-[[1-methyl-4-[(1-methylpyrrole-2-carbonyl)amino]pyrrole-2-carbonyl]amino]pyrrole-2-carboxylate;1-methyl-4-[[1-methyl-4-[(1-methylpyrrole-2-carbonyl)amino]pyrrole-2-carbonyl]amino]pyrrole-2-carboxylic acid;hydrate
CID 157094570
ethyl 4-(3-aminopropanoylamino)-1-methylpyrrole-2-carboxylate
CID 119342719
benzyl 4-[3-[(1R)-1-aminoethyl]-5-methoxyphenyl]-1-methylpyrrole-2-carboxylate
CID 171086510
[1-methyl-5-[[4-[1-methyl-5-(phenylcarbamoyl)pyrrol-3-yl]phenyl]carbamoyl]pyrrol-3-yl]carbamic acid
CID 135351177
benzyl N-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)carbamate
CID 70699902
4-[[4-(carboxyamino)-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carboxylic acid
CID 71195870
3-[[(5-ethoxycarbonyl-1-methylpyrrol-3-yl)amino]methyl]benzoic acid
CID 122034349
1-methyl-4-[[1-methyl-4-(pyridine-2-carbonylamino)pyrrole-2-carbonyl]amino]pyrrole-2-carboxylic acid
CID 139332490
methyl 1-methyl-4-(prop-2-enoxycarbonylamino)pyrrole-2-carboxylate
CID 171802130
benzyl N-indolizin-2-ylcarbamate
CID 141330018

Frequently Asked Questions

What is the IUPAC name of benzyl 1-methyl-4-[[1-methyl-5-[(1-methyl-5-phenylmethoxycarbonylpyrrol-3-yl)carbamoyl]pyrrole-2-carbonyl]amino]pyrrole-2-carboxylate?
The IUPAC name of benzyl 1-methyl-4-[[1-methyl-5-[(1-methyl-5-phenylmethoxycarbonylpyrrol-3-yl)carbamoyl]pyrrole-2-carbonyl]amino]pyrrole-2-carboxylate (CID 58945282) is benzyl 1-methyl-4-[[1-methyl-5-[(1-methyl-5-phenylmethoxycarbonylpyrrol-3-yl)carbamoyl]pyrrole-2-carbonyl]amino]pyrrole-2-carboxylate.
What is the SMILES notation for benzyl 1-methyl-4-[[1-methyl-5-[(1-methyl-5-phenylmethoxycarbonylpyrrol-3-yl)carbamoyl]pyrrole-2-carbonyl]amino]pyrrole-2-carboxylate?
The canonical SMILES for benzyl 1-methyl-4-[[1-methyl-5-[(1-methyl-5-phenylmethoxycarbonylpyrrol-3-yl)carbamoyl]pyrrole-2-carbonyl]amino]pyrrole-2-carboxylate is Cn1cc(NC(=O)c2ccc(C(=O)Nc3cc(C(=O)OCc4ccccc4)n(C)c3)n2C)cc1C(=O)OCc1ccccc1.
What is the InChIKey of benzyl 1-methyl-4-[[1-methyl-5-[(1-methyl-5-phenylmethoxycarbonylpyrrol-3-yl)carbamoyl]pyrrole-2-carbonyl]amino]pyrrole-2-carboxylate?
The InChIKey is HPPPAOBQITWWEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H31N5O6/c1-36-18-24(16-28(36)32(41)43-20-22-10-6-4-7-11-22)34-30(39)26-14-15-27(38(26)3)31(40)35-25-17-29(37(2)19-25)33(42)44-21-23-12-8-5-9-13-23/h4-19H,20-21H2,1-3H3,(H,34,39)(H,35,40).
What are the key properties of benzyl 1-methyl-4-[[1-methyl-5-[(1-methyl-5-phenylmethoxycarbonylpyrrol-3-yl)carbamoyl]pyrrole-2-carbonyl]amino]pyrrole-2-carboxylate?
benzyl 1-methyl-4-[[1-methyl-5-[(1-methyl-5-phenylmethoxycarbonylpyrrol-3-yl)carbamoyl]pyrrole-2-carbonyl]amino]pyrrole-2-carboxylate has a molecular weight of 593.64 g/mol, XLogP of 4.92, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 1-methyl-4-[[1-methyl-5-[(1-methyl-5-phenylmethoxycarbonylpyrrol-3-yl)carbamoyl]pyrrole-2-carbonyl]amino]pyrrole-2-carboxylate is sourced from PubChem (CID 58945282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).