(2S,4S)-1-acetyl-N-[(2R)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-4-[(4-methoxyphenyl)carbamoylamino]pyrrolidine-2-carboxamide

C26H30N6O5 — CID 11882034

IUPAC(2S,4S)-1-acetyl-N-[(2R)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-4-[(4-methoxyphenyl)carbamoylamino]pyrrolidine-2-carboxamide
SMILESCOc1ccc(NC(=O)N[C@H]2C[C@@H](C(=O)N[C@H](Cc3c[nH]c4ccccc34)C(N)=O)N(C(C)=O)C2)cc1
InChIInChI=1S/C26H30N6O5/c1-15(33)32-14-18(30-26(36)29-17-7-9-19(37-2)10-8-17)12-23(32)25(35)31-22(24(27)34)11-16-13-28-21-6-4-3-5-20(16)21/h3-10,13,18,22-23,28H,11-12,14H2,1-2H3,(H2,27,34)(H,31,35)(H2,29,30,36)/t18-,22+,23-/m0/s1
InChIKeyJSLUAPQVUWETHV-NMNUPHIUSA-N
MW506.56 g/mol
LogP1.50
Rot. Bonds8

About (2S,4S)-1-acetyl-N-[(2R)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-4-[(4-methoxyphenyl)carbamoylamino]pyrrolidine-2-carboxamide

(2S,4S)-1-acetyl-N-[(2R)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-4-[(4-methoxyphenyl)carbamoylamino]pyrrolidine-2-carboxamide (PubChem CID 11882034) has the molecular formula C26H30N6O5 and a molecular weight of 506.56 g/mol. Its IUPAC name is (2S,4S)-1-acetyl-N-[(2R)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-4-[(4-methoxyphenyl)carbamoylamino]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4S)-1-acetyl-N-[(2R)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-4-[(4-methoxyphenyl)carbamoylamino]pyrrolidine-2-carboxamide
PubChem CID11882034
Molecular FormulaC26H30N6O5
Molecular Weight506.56 g/mol
Exact Mass506.23
IUPAC Name(2S,4S)-1-acetyl-N-[(2R)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-4-[(4-methoxyphenyl)carbamoylamino]pyrrolidine-2-carboxamide
SMILESCOc1ccc(NC(=O)N[C@H]2C[C@@H](C(=O)N[C@H](Cc3c[nH]c4ccccc34)C(N)=O)N(C(C)=O)C2)cc1
InChIInChI=1S/C26H30N6O5/c1-15(33)32-14-18(30-26(36)29-17-7-9-19(37-2)10-8-17)12-23(32)25(35)31-22(24(27)34)11-16-13-28-21-6-4-3-5-20(16)21/h3-10,13,18,22-23,28H,11-12,14H2,1-2H3,(H2,27,34)(H,31,35)(H2,29,30,36)/t18-,22+,23-/m0/s1
InChIKeyJSLUAPQVUWETHV-NMNUPHIUSA-N
XLogP1.50
TPSA158.65 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.56
LogP ≤ 51.50
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Analyze (2S,4S)-1-acetyl-N-[(2R)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-4-[(4-methoxyphenyl)carbamoylamino]pyrrolidine-2-carboxamide with MolForge

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Related Compounds

N-[1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-1-(3-methylbut-2-enoyl)-4-[(3-methylsulfanylphenyl)carbamoylamino]pyrrolidine-2-carboxamide
CID 3829234
(2S,4S)-N-[(2R)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-1-(3-methylbut-2-enoyl)-4-[(3-methylsulfanylphenyl)carbamoylamino]pyrrolidine-2-carboxamide
CID 11882031
1-acetyl-N-[1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-4-methylsulfonylpiperazine-2-carboxamide
CID 73135279
(2R)-1-acetyl-N-[(2R)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]piperazine-2-carboxamide
CID 25391109
[2-(4-methoxyanilino)-2-oxoethyl] 2-acetamido-3-(1H-indol-3-yl)propanoate
CID 55325855
(2R)-2-N-[(2R)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-1-N,4-N-di(propan-2-yl)piperazine-1,2,4-tricarboxamide
CID 7165032
N-(1-amino-3-methyl-1-oxobutan-2-yl)-4-[(4-methoxyphenyl)carbamoylamino]-1-(3-methylbut-2-enoyl)pyrrolidine-2-carboxamide
CID 3831406
(2R)-N-[(2R)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-1-(2-methoxyacetyl)piperazine-2-carboxamide
CID 25391117
methyl (2S)-3-(1H-indol-3-yl)-2-[[(3S)-1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carbonyl]amino]propanoate
CID 42534750
N-[1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-3-[(3,5-dimethoxyphenyl)carbamoylamino]-1,4,5-trihydroxycyclohexane-1-carboxamide
CID 3799608
3-(1H-indol-3-yl)-2-[[2-(4-methoxyphenyl)cyclopropanecarbonyl]amino]propanoic acid
CID 84569182
(2R)-N-[(2R)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-4-methylsulfonyl-1-(thiophene-2-carbonyl)piperazine-2-carboxamide
CID 7165021

Frequently Asked Questions

What is the IUPAC name of (2S,4S)-1-acetyl-N-[(2R)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-4-[(4-methoxyphenyl)carbamoylamino]pyrrolidine-2-carboxamide?
The IUPAC name of (2S,4S)-1-acetyl-N-[(2R)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-4-[(4-methoxyphenyl)carbamoylamino]pyrrolidine-2-carboxamide (CID 11882034) is (2S,4S)-1-acetyl-N-[(2R)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-4-[(4-methoxyphenyl)carbamoylamino]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4S)-1-acetyl-N-[(2R)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-4-[(4-methoxyphenyl)carbamoylamino]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4S)-1-acetyl-N-[(2R)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-4-[(4-methoxyphenyl)carbamoylamino]pyrrolidine-2-carboxamide is COc1ccc(NC(=O)N[C@H]2C[C@@H](C(=O)N[C@H](Cc3c[nH]c4ccccc34)C(N)=O)N(C(C)=O)C2)cc1.
What is the InChIKey of (2S,4S)-1-acetyl-N-[(2R)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-4-[(4-methoxyphenyl)carbamoylamino]pyrrolidine-2-carboxamide?
The InChIKey is JSLUAPQVUWETHV-NMNUPHIUSA-N. The full InChI is InChI=1S/C26H30N6O5/c1-15(33)32-14-18(30-26(36)29-17-7-9-19(37-2)10-8-17)12-23(32)25(35)31-22(24(27)34)11-16-13-28-21-6-4-3-5-20(16)21/h3-10,13,18,22-23,28H,11-12,14H2,1-2H3,(H2,27,34)(H,31,35)(H2,29,30,36)/t18-,22+,23-/m0/s1.
What are the key properties of (2S,4S)-1-acetyl-N-[(2R)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-4-[(4-methoxyphenyl)carbamoylamino]pyrrolidine-2-carboxamide?
(2S,4S)-1-acetyl-N-[(2R)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-4-[(4-methoxyphenyl)carbamoylamino]pyrrolidine-2-carboxamide has a molecular weight of 506.56 g/mol, XLogP of 1.50, 8 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-1-acetyl-N-[(2R)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-4-[(4-methoxyphenyl)carbamoylamino]pyrrolidine-2-carboxamide is sourced from PubChem (CID 11882034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).