(2S,4S)-N-[(2S)-1-amino-3-(4-methoxyphenyl)-1-oxopropan-2-yl]-4-[(3-methoxyphenyl)carbamoylamino]-1-(1-methylpyrrole-2-carbonyl)pyrrolidine-2-carboxamide

C29H34N6O6 — CID 11882049

IUPAC(2S,4S)-N-[(2S)-1-amino-3-(4-methoxyphenyl)-1-oxopropan-2-yl]-4-[(3-methoxyphenyl)carbamoylamino]-1-(1-methylpyrrole-2-carbonyl)pyrrolidine-2-carboxamide
SMILESCOc1ccc(C[C@H](NC(=O)[C@@H]2C[C@H](NC(=O)Nc3cccc(OC)c3)CN2C(=O)c2cccn2C)C(N)=O)cc1
InChIInChI=1S/C29H34N6O6/c1-34-13-5-8-24(34)28(38)35-17-20(32-29(39)31-19-6-4-7-22(15-19)41-3)16-25(35)27(37)33-23(26(30)36)14-18-9-11-21(40-2)12-10-18/h4-13,15,20,23,25H,14,16-17H2,1-3H3,(H2,30,36)(H,33,37)(H2,31,32,39)/t20-,23-,25-/m0/s1
InChIKeyGGCQDCNGBGTZME-OPHFCASCSA-N
MW562.63 g/mol
LogP1.66
Rot. Bonds10

About (2S,4S)-N-[(2S)-1-amino-3-(4-methoxyphenyl)-1-oxopropan-2-yl]-4-[(3-methoxyphenyl)carbamoylamino]-1-(1-methylpyrrole-2-carbonyl)pyrrolidine-2-carboxamide

(2S,4S)-N-[(2S)-1-amino-3-(4-methoxyphenyl)-1-oxopropan-2-yl]-4-[(3-methoxyphenyl)carbamoylamino]-1-(1-methylpyrrole-2-carbonyl)pyrrolidine-2-carboxamide (PubChem CID 11882049) has the molecular formula C29H34N6O6 and a molecular weight of 562.63 g/mol. Its IUPAC name is (2S,4S)-N-[(2S)-1-amino-3-(4-methoxyphenyl)-1-oxopropan-2-yl]-4-[(3-methoxyphenyl)carbamoylamino]-1-(1-methylpyrrole-2-carbonyl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4S)-N-[(2S)-1-amino-3-(4-methoxyphenyl)-1-oxopropan-2-yl]-4-[(3-methoxyphenyl)carbamoylamino]-1-(1-methylpyrrole-2-carbonyl)pyrrolidine-2-carboxamide
PubChem CID11882049
Molecular FormulaC29H34N6O6
Molecular Weight562.63 g/mol
Exact Mass562.25
IUPAC Name(2S,4S)-N-[(2S)-1-amino-3-(4-methoxyphenyl)-1-oxopropan-2-yl]-4-[(3-methoxyphenyl)carbamoylamino]-1-(1-methylpyrrole-2-carbonyl)pyrrolidine-2-carboxamide
SMILESCOc1ccc(C[C@H](NC(=O)[C@@H]2C[C@H](NC(=O)Nc3cccc(OC)c3)CN2C(=O)c2cccn2C)C(N)=O)cc1
InChIInChI=1S/C29H34N6O6/c1-34-13-5-8-24(34)28(38)35-17-20(32-29(39)31-19-6-4-7-22(15-19)41-3)16-25(35)27(37)33-23(26(30)36)14-18-9-11-21(40-2)12-10-18/h4-13,15,20,23,25H,14,16-17H2,1-3H3,(H2,30,36)(H,33,37)(H2,31,32,39)/t20-,23-,25-/m0/s1
InChIKeyGGCQDCNGBGTZME-OPHFCASCSA-N
XLogP1.66
TPSA157.02 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500562.63
LogP ≤ 51.66
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze (2S,4S)-N-[(2S)-1-amino-3-(4-methoxyphenyl)-1-oxopropan-2-yl]-4-[(3-methoxyphenyl)carbamoylamino]-1-(1-methylpyrrole-2-carbonyl)pyrrolidine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,4S)-N-[(2S)-1-amino-3-(4-methoxyphenyl)-1-oxopropan-2-yl]-4-[(3-methoxyphenyl)carbamoylamino]-1-(1-methylpyrrole-2-carbonyl)pyrrolidine-2-carboxamide?
The IUPAC name of (2S,4S)-N-[(2S)-1-amino-3-(4-methoxyphenyl)-1-oxopropan-2-yl]-4-[(3-methoxyphenyl)carbamoylamino]-1-(1-methylpyrrole-2-carbonyl)pyrrolidine-2-carboxamide (CID 11882049) is (2S,4S)-N-[(2S)-1-amino-3-(4-methoxyphenyl)-1-oxopropan-2-yl]-4-[(3-methoxyphenyl)carbamoylamino]-1-(1-methylpyrrole-2-carbonyl)pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4S)-N-[(2S)-1-amino-3-(4-methoxyphenyl)-1-oxopropan-2-yl]-4-[(3-methoxyphenyl)carbamoylamino]-1-(1-methylpyrrole-2-carbonyl)pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4S)-N-[(2S)-1-amino-3-(4-methoxyphenyl)-1-oxopropan-2-yl]-4-[(3-methoxyphenyl)carbamoylamino]-1-(1-methylpyrrole-2-carbonyl)pyrrolidine-2-carboxamide is COc1ccc(C[C@H](NC(=O)[C@@H]2C[C@H](NC(=O)Nc3cccc(OC)c3)CN2C(=O)c2cccn2C)C(N)=O)cc1.
What is the InChIKey of (2S,4S)-N-[(2S)-1-amino-3-(4-methoxyphenyl)-1-oxopropan-2-yl]-4-[(3-methoxyphenyl)carbamoylamino]-1-(1-methylpyrrole-2-carbonyl)pyrrolidine-2-carboxamide?
The InChIKey is GGCQDCNGBGTZME-OPHFCASCSA-N. The full InChI is InChI=1S/C29H34N6O6/c1-34-13-5-8-24(34)28(38)35-17-20(32-29(39)31-19-6-4-7-22(15-19)41-3)16-25(35)27(37)33-23(26(30)36)14-18-9-11-21(40-2)12-10-18/h4-13,15,20,23,25H,14,16-17H2,1-3H3,(H2,30,36)(H,33,37)(H2,31,32,39)/t20-,23-,25-/m0/s1.
What are the key properties of (2S,4S)-N-[(2S)-1-amino-3-(4-methoxyphenyl)-1-oxopropan-2-yl]-4-[(3-methoxyphenyl)carbamoylamino]-1-(1-methylpyrrole-2-carbonyl)pyrrolidine-2-carboxamide?
(2S,4S)-N-[(2S)-1-amino-3-(4-methoxyphenyl)-1-oxopropan-2-yl]-4-[(3-methoxyphenyl)carbamoylamino]-1-(1-methylpyrrole-2-carbonyl)pyrrolidine-2-carboxamide has a molecular weight of 562.63 g/mol, XLogP of 1.66, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-N-[(2S)-1-amino-3-(4-methoxyphenyl)-1-oxopropan-2-yl]-4-[(3-methoxyphenyl)carbamoylamino]-1-(1-methylpyrrole-2-carbonyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 11882049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).