(2S)-2-[[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-N-cyclopropyl-N'-[[(3S)-1-methanehydrazonoylpiperidin-3-yl]methyl]-N-[2-(pyrazine-2-carbonylamino)ethyl]butanediamide;acetic acid

C36H49N11O7 — CID 67746161

IUPAC(2S)-2-[[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-N-cyclopropyl-N'-[[(3S)-1-methanehydrazonoylpiperidin-3-yl]methyl]-N-[2-(pyrazine-2-carbonylamino)ethyl]butanediamide;acetic acid
SMILESCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(=O)NC[C@@H]1CCCN(C=NN)C1)C(=O)N(CCNC(=O)c1cnccn1)C1CC1.CC(=O)O
InChIInChI=1S/C34H45N11O5.C2H4O2/c1-22(46)42-28(15-24-18-39-27-7-3-2-6-26(24)27)33(49)43-29(16-31(47)40-17-23-5-4-13-44(20-23)21-41-35)34(50)45(25-8-9-25)14-12-38-32(48)30-19-36-10-11-37-30;1-2(3)4/h2-3,6-7,10-11,18-19,21,23,25,28-29,39H,4-5,8-9,12-17,20,35H2,1H3,(H,38,48)(H,40,47)(H,42,46)(H,43,49);1H3,(H,3,4)/t23-,28-,29-;/m0./s1
InChIKeyPXQATBPPJHEDQM-DUDUBYQLSA-N
MW747.86 g/mol
LogP0.12
Rot. Bonds16

About (2S)-2-[[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-N-cyclopropyl-N'-[[(3S)-1-methanehydrazonoylpiperidin-3-yl]methyl]-N-[2-(pyrazine-2-carbonylamino)ethyl]butanediamide;acetic acid

(2S)-2-[[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-N-cyclopropyl-N'-[[(3S)-1-methanehydrazonoylpiperidin-3-yl]methyl]-N-[2-(pyrazine-2-carbonylamino)ethyl]butanediamide;acetic acid (PubChem CID 67746161) has the molecular formula C36H49N11O7 and a molecular weight of 747.86 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-N-cyclopropyl-N'-[[(3S)-1-methanehydrazonoylpiperidin-3-yl]methyl]-N-[2-(pyrazine-2-carbonylamino)ethyl]butanediamide;acetic acid.

Molecular Properties

Compound Name(2S)-2-[[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-N-cyclopropyl-N'-[[(3S)-1-methanehydrazonoylpiperidin-3-yl]methyl]-N-[2-(pyrazine-2-carbonylamino)ethyl]butanediamide;acetic acid
PubChem CID67746161
Molecular FormulaC36H49N11O7
Molecular Weight747.86 g/mol
Exact Mass747.38
IUPAC Name(2S)-2-[[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-N-cyclopropyl-N'-[[(3S)-1-methanehydrazonoylpiperidin-3-yl]methyl]-N-[2-(pyrazine-2-carbonylamino)ethyl]butanediamide;acetic acid
SMILESCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(=O)NC[C@@H]1CCCN(C=NN)C1)C(=O)N(CCNC(=O)c1cnccn1)C1CC1.CC(=O)O
InChIInChI=1S/C34H45N11O5.C2H4O2/c1-22(46)42-28(15-24-18-39-27-7-3-2-6-26(24)27)33(49)43-29(16-31(47)40-17-23-5-4-13-44(20-23)21-41-35)34(50)45(25-8-9-25)14-12-38-32(48)30-19-36-10-11-37-30;1-2(3)4/h2-3,6-7,10-11,18-19,21,23,25,28-29,39H,4-5,8-9,12-17,20,35H2,1H3,(H,38,48)(H,40,47)(H,42,46)(H,43,49);1H3,(H,3,4)/t23-,28-,29-;/m0./s1
InChIKeyPXQATBPPJHEDQM-DUDUBYQLSA-N
XLogP0.12
TPSA257.20 Ų
H-Bond Donors7
H-Bond Acceptors10
Rotatable Bonds16
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500747.86
LogP ≤ 50.12
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2S)-N'-[[(3S)-1-carbamimidoylpiperidin-3-yl]methyl]-N-cyclopropyl-2-[3-(1H-indol-3-yl)propanoylamino]-N-[2-(pyrazine-2-carbonylamino)ethyl]butanediamide
CID 67746201
methyl (2S)-2-[[(2S)-3-(1H-indol-3-yl)-2-(pyrazine-2-carbonylamino)propanoyl]amino]-3-phenylpropanoate
CID 67285320
2-acetamido-3-(1H-indol-3-yl)-N-pyridin-3-ylpropanamide
CID 43926506
(2S)-2-acetamido-3-(1H-indol-3-yl)-N-propan-2-ylpropanamide
CID 40720853
(3R)-3-acetamido-4-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
CID 170278600
(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoyl]amino]-3-carboxypropanoyl]pyrrolidine-2-carboxylic acid
CID 46175766
1-[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carboxylic acid
CID 19940890
2-acetamido-3-(1H-indol-3-yl)-N-phenylpropanamide
CID 46449928
(2S)-2-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]-5-amino-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]pentanamide
CID 11170487
(2S)-2-[[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanamide
CID 15923665
N-[(2S)-3-(1H-indol-3-yl)-1-oxo-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-2-yl]acetamide
CID 35807048
(2R)-2-[[(2S)-2-[[(2R)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]-4-aminobutanoyl]pyrrolidine-2-carbonyl]amino]-3-cyclohexylpropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid
CID 10677181

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-N-cyclopropyl-N'-[[(3S)-1-methanehydrazonoylpiperidin-3-yl]methyl]-N-[2-(pyrazine-2-carbonylamino)ethyl]butanediamide;acetic acid?
The IUPAC name of (2S)-2-[[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-N-cyclopropyl-N'-[[(3S)-1-methanehydrazonoylpiperidin-3-yl]methyl]-N-[2-(pyrazine-2-carbonylamino)ethyl]butanediamide;acetic acid (CID 67746161) is (2S)-2-[[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-N-cyclopropyl-N'-[[(3S)-1-methanehydrazonoylpiperidin-3-yl]methyl]-N-[2-(pyrazine-2-carbonylamino)ethyl]butanediamide;acetic acid.
What is the SMILES notation for (2S)-2-[[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-N-cyclopropyl-N'-[[(3S)-1-methanehydrazonoylpiperidin-3-yl]methyl]-N-[2-(pyrazine-2-carbonylamino)ethyl]butanediamide;acetic acid?
The canonical SMILES for (2S)-2-[[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-N-cyclopropyl-N'-[[(3S)-1-methanehydrazonoylpiperidin-3-yl]methyl]-N-[2-(pyrazine-2-carbonylamino)ethyl]butanediamide;acetic acid is CC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(=O)NC[C@@H]1CCCN(C=NN)C1)C(=O)N(CCNC(=O)c1cnccn1)C1CC1.CC(=O)O.
What is the InChIKey of (2S)-2-[[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-N-cyclopropyl-N'-[[(3S)-1-methanehydrazonoylpiperidin-3-yl]methyl]-N-[2-(pyrazine-2-carbonylamino)ethyl]butanediamide;acetic acid?
The InChIKey is PXQATBPPJHEDQM-DUDUBYQLSA-N. The full InChI is InChI=1S/C34H45N11O5.C2H4O2/c1-22(46)42-28(15-24-18-39-27-7-3-2-6-26(24)27)33(49)43-29(16-31(47)40-17-23-5-4-13-44(20-23)21-41-35)34(50)45(25-8-9-25)14-12-38-32(48)30-19-36-10-11-37-30;1-2(3)4/h2-3,6-7,10-11,18-19,21,23,25,28-29,39H,4-5,8-9,12-17,20,35H2,1H3,(H,38,48)(H,40,47)(H,42,46)(H,43,49);1H3,(H,3,4)/t23-,28-,29-;/m0./s1.
What are the key properties of (2S)-2-[[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-N-cyclopropyl-N'-[[(3S)-1-methanehydrazonoylpiperidin-3-yl]methyl]-N-[2-(pyrazine-2-carbonylamino)ethyl]butanediamide;acetic acid?
(2S)-2-[[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-N-cyclopropyl-N'-[[(3S)-1-methanehydrazonoylpiperidin-3-yl]methyl]-N-[2-(pyrazine-2-carbonylamino)ethyl]butanediamide;acetic acid has a molecular weight of 747.86 g/mol, XLogP of 0.12, 16 rotatable bonds, 7 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-N-cyclopropyl-N'-[[(3S)-1-methanehydrazonoylpiperidin-3-yl]methyl]-N-[2-(pyrazine-2-carbonylamino)ethyl]butanediamide;acetic acid is sourced from PubChem (CID 67746161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).