methyl (2R)-2-[[5-(4-chlorophenyl)-1H-pyrrole-2-carbonyl]amino]-5-(phenylmethoxycarbonylamino)pentanoate

C25H26ClN3O5 — CID 97312246

IUPACmethyl (2R)-2-[[5-(4-chlorophenyl)-1H-pyrrole-2-carbonyl]amino]-5-(phenylmethoxycarbonylamino)pentanoate
SMILESCOC(=O)[C@@H](CCCNC(=O)OCc1ccccc1)NC(=O)c1ccc(-c2ccc(Cl)cc2)[nH]1
InChIInChI=1S/C25H26ClN3O5/c1-33-24(31)22(8-5-15-27-25(32)34-16-17-6-3-2-4-7-17)29-23(30)21-14-13-20(28-21)18-9-11-19(26)12-10-18/h2-4,6-7,9-14,22,28H,5,8,15-16H2,1H3,(H,27,32)(H,29,30)/t22-/m1/s1
InChIKeyNPICLICMSAKZBG-JOCHJYFZSA-N
MW483.95 g/mol
LogP4.31
Rot. Bonds10

About methyl (2R)-2-[[5-(4-chlorophenyl)-1H-pyrrole-2-carbonyl]amino]-5-(phenylmethoxycarbonylamino)pentanoate

methyl (2R)-2-[[5-(4-chlorophenyl)-1H-pyrrole-2-carbonyl]amino]-5-(phenylmethoxycarbonylamino)pentanoate (PubChem CID 97312246) has the molecular formula C25H26ClN3O5 and a molecular weight of 483.95 g/mol. Its IUPAC name is methyl (2R)-2-[[5-(4-chlorophenyl)-1H-pyrrole-2-carbonyl]amino]-5-(phenylmethoxycarbonylamino)pentanoate.

Molecular Properties

Compound Namemethyl (2R)-2-[[5-(4-chlorophenyl)-1H-pyrrole-2-carbonyl]amino]-5-(phenylmethoxycarbonylamino)pentanoate
PubChem CID97312246
Molecular FormulaC25H26ClN3O5
Molecular Weight483.95 g/mol
Exact Mass483.16
IUPAC Namemethyl (2R)-2-[[5-(4-chlorophenyl)-1H-pyrrole-2-carbonyl]amino]-5-(phenylmethoxycarbonylamino)pentanoate
SMILESCOC(=O)[C@@H](CCCNC(=O)OCc1ccccc1)NC(=O)c1ccc(-c2ccc(Cl)cc2)[nH]1
InChIInChI=1S/C25H26ClN3O5/c1-33-24(31)22(8-5-15-27-25(32)34-16-17-6-3-2-4-7-17)29-23(30)21-14-13-20(28-21)18-9-11-19(26)12-10-18/h2-4,6-7,9-14,22,28H,5,8,15-16H2,1H3,(H,27,32)(H,29,30)/t22-/m1/s1
InChIKeyNPICLICMSAKZBG-JOCHJYFZSA-N
XLogP4.31
TPSA109.52 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.95
LogP ≤ 54.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl (2R)-2-(chloroamino)-6-(phenylmethoxycarbonylamino)hexanoate
CID 170067550
methyl (2S)-2-[[(2S)-2-amino-6-(phenylmethoxycarbonylamino)hexanoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoate
CID 11991078
methyl (2S)-2-[[(2S)-2-[[(2S)-2,6-bis(phenylmethoxycarbonylamino)hexanoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoate
CID 129176054
methyl (2R)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(phenylmethoxycarbonylamino)pentanoate
CID 14488980
(2S)-2-methyl-5-(phenylmethoxycarbonylamino)pentanoic acid
CID 67585772
methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(phenylmethoxycarbonylamino)hexanoate
CID 11132998
methyl (2S)-2-(tert-butylcarbamoylamino)-6-(phenylmethoxycarbonylamino)hexanoate
CID 53316723
methyl (2S)-2-[(2-methoxy-2-oxoethyl)carbamoylamino]-6-(phenylmethoxycarbonylamino)hexanoate
CID 53316725
methyl (2S)-2-[[(2S)-2-amino-3-phenylmethoxypropanoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoate
CID 10672089
benzyl N-[(4S)-4-[(3-bromobenzoyl)amino]-5-[[2-(4-chlorophenyl)-2-oxoethyl]amino]-5-oxopentyl]carbamate
CID 170424758
methyl (2R)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]-6-(phenylmethoxycarbonylamino)hexanoate
CID 18396930
methyl (2S)-2-ethyl-5-(phenylmethoxycarbonylamino)pentanoate
CID 58058033

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-[[5-(4-chlorophenyl)-1H-pyrrole-2-carbonyl]amino]-5-(phenylmethoxycarbonylamino)pentanoate?
The IUPAC name of methyl (2R)-2-[[5-(4-chlorophenyl)-1H-pyrrole-2-carbonyl]amino]-5-(phenylmethoxycarbonylamino)pentanoate (CID 97312246) is methyl (2R)-2-[[5-(4-chlorophenyl)-1H-pyrrole-2-carbonyl]amino]-5-(phenylmethoxycarbonylamino)pentanoate.
What is the SMILES notation for methyl (2R)-2-[[5-(4-chlorophenyl)-1H-pyrrole-2-carbonyl]amino]-5-(phenylmethoxycarbonylamino)pentanoate?
The canonical SMILES for methyl (2R)-2-[[5-(4-chlorophenyl)-1H-pyrrole-2-carbonyl]amino]-5-(phenylmethoxycarbonylamino)pentanoate is COC(=O)[C@@H](CCCNC(=O)OCc1ccccc1)NC(=O)c1ccc(-c2ccc(Cl)cc2)[nH]1.
What is the InChIKey of methyl (2R)-2-[[5-(4-chlorophenyl)-1H-pyrrole-2-carbonyl]amino]-5-(phenylmethoxycarbonylamino)pentanoate?
The InChIKey is NPICLICMSAKZBG-JOCHJYFZSA-N. The full InChI is InChI=1S/C25H26ClN3O5/c1-33-24(31)22(8-5-15-27-25(32)34-16-17-6-3-2-4-7-17)29-23(30)21-14-13-20(28-21)18-9-11-19(26)12-10-18/h2-4,6-7,9-14,22,28H,5,8,15-16H2,1H3,(H,27,32)(H,29,30)/t22-/m1/s1.
What are the key properties of methyl (2R)-2-[[5-(4-chlorophenyl)-1H-pyrrole-2-carbonyl]amino]-5-(phenylmethoxycarbonylamino)pentanoate?
methyl (2R)-2-[[5-(4-chlorophenyl)-1H-pyrrole-2-carbonyl]amino]-5-(phenylmethoxycarbonylamino)pentanoate has a molecular weight of 483.95 g/mol, XLogP of 4.31, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-2-[[5-(4-chlorophenyl)-1H-pyrrole-2-carbonyl]amino]-5-(phenylmethoxycarbonylamino)pentanoate is sourced from PubChem (CID 97312246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).