(2R)-3-[4-[[(3Z)-3-[[4-[2-(diethylamino)ethylcarbamoyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-5-yl]amino]-4-oxobutanoyl]oxy-2-methylpropanoic acid

C30H39N5O7 — CID 134434321

IUPAC(2R)-3-[4-[[(3Z)-3-[[4-[2-(diethylamino)ethylcarbamoyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-5-yl]amino]-4-oxobutanoyl]oxy-2-methylpropanoic acid
SMILESCCN(CC)CCNC(=O)c1c(C)[nH]c(/C=C2\C(=O)Nc3ccc(NC(=O)CCC(=O)OC[C@@H](C)C(=O)O)cc32)c1C
InChIInChI=1S/C30H39N5O7/c1-6-35(7-2)13-12-31-29(39)27-18(4)24(32-19(27)5)15-22-21-14-20(8-9-23(21)34-28(22)38)33-25(36)10-11-26(37)42-16-17(3)30(40)41/h8-9,14-15,17,32H,6-7,10-13,16H2,1-5H3,(H,31,39)(H,33,36)(H,34,38)(H,40,41)/b22-15-/t17-/m1/s1
InChIKeyVEBAUFWZHOJCBM-JVDNRXPZSA-N
MW581.67 g/mol
LogP3.18
Rot. Bonds14

About (2R)-3-[4-[[(3Z)-3-[[4-[2-(diethylamino)ethylcarbamoyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-5-yl]amino]-4-oxobutanoyl]oxy-2-methylpropanoic acid

(2R)-3-[4-[[(3Z)-3-[[4-[2-(diethylamino)ethylcarbamoyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-5-yl]amino]-4-oxobutanoyl]oxy-2-methylpropanoic acid (PubChem CID 134434321) has the molecular formula C30H39N5O7 and a molecular weight of 581.67 g/mol. Its IUPAC name is (2R)-3-[4-[[(3Z)-3-[[4-[2-(diethylamino)ethylcarbamoyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-5-yl]amino]-4-oxobutanoyl]oxy-2-methylpropanoic acid.

Molecular Properties

Compound Name(2R)-3-[4-[[(3Z)-3-[[4-[2-(diethylamino)ethylcarbamoyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-5-yl]amino]-4-oxobutanoyl]oxy-2-methylpropanoic acid
PubChem CID134434321
Molecular FormulaC30H39N5O7
Molecular Weight581.67 g/mol
Exact Mass581.28
IUPAC Name(2R)-3-[4-[[(3Z)-3-[[4-[2-(diethylamino)ethylcarbamoyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-5-yl]amino]-4-oxobutanoyl]oxy-2-methylpropanoic acid
SMILESCCN(CC)CCNC(=O)c1c(C)[nH]c(/C=C2\C(=O)Nc3ccc(NC(=O)CCC(=O)OC[C@@H](C)C(=O)O)cc32)c1C
InChIInChI=1S/C30H39N5O7/c1-6-35(7-2)13-12-31-29(39)27-18(4)24(32-19(27)5)15-22-21-14-20(8-9-23(21)34-28(22)38)33-25(36)10-11-26(37)42-16-17(3)30(40)41/h8-9,14-15,17,32H,6-7,10-13,16H2,1-5H3,(H,31,39)(H,33,36)(H,34,38)(H,40,41)/b22-15-/t17-/m1/s1
InChIKeyVEBAUFWZHOJCBM-JVDNRXPZSA-N
XLogP3.18
TPSA169.93 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500581.67
LogP ≤ 53.18
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (2R)-3-[4-[[(3Z)-3-[[4-[2-(diethylamino)ethylcarbamoyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-5-yl]amino]-4-oxobutanoyl]oxy-2-methylpropanoic acid with MolForge

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Related Compounds

[(2S)-1-oxo-1-[(2S)-1-oxo-1-[(2S)-1-oxo-1-phenylmethoxypropan-2-yl]oxypropan-2-yl]oxypropan-2-yl] 4-[[(3Z)-3-[[4-[2-(diethylamino)ethylcarbamoyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-5-yl]amino]-4-oxobutanoate
CID 140849695
[1-oxo-1-(1-oxo-1-phenylmethoxypropan-2-yl)oxypropan-2-yl] 4-[[(3Z)-3-[[4-[2-(diethylamino)ethylcarbamoyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-5-yl]amino]-4-oxobutanoate
CID 135338613
(2S)-2-[4-[[(3Z)-3-[[4-[2-(diethylamino)ethylcarbamoyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-5-yl]oxy]-4-oxobutanoyl]oxypropanoic acid
CID 126705802
N-[2-(diethylamino)ethyl]-5-[(Z)-[5-(ethylsulfonylamino)-2-oxo-1H-indol-3-ylidene]methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide
CID 155545183
3-[[4-[2-(diethylamino)ethylcarbamoyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indole-5-carboxylic acid
CID 123885936
N-[2-(diethylamino)ethyl]-5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide;ethane
CID 143583029
5-[(5-bromo-2-oxo-1H-indol-3-ylidene)methyl]-N-[2-(diethylamino)ethyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide
CID 67282170
5-[(Z)-(5-tert-butyl-2-oxo-1H-indol-3-ylidene)methyl]-N-[2-(diethylamino)ethyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide
CID 126706116
N-[2-(diethylamino)ethyl]-2,4-dimethyl-5-[(Z)-[2-oxo-5-[[4-oxo-4-[6-(phenylcarbamoylamino)indazol-1-yl]butanoyl]amino]-1H-indol-3-ylidene]methyl]-1H-pyrrole-3-carboxamide
CID 146351451
N-[2-(diethylamino)ethyl]-5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide;(2R)-2-hydroxybutanoic acid
CID 160538632
[(3Z)-3-[[4-[2-(diethylamino)ethylcarbamoyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-5-yl] (2S)-2-acetyloxypropanoate
CID 126705792
(Z)-but-2-enedioic acid;N-[2-(diethylamino)ethyl]-5-[(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide
CID 162335139

Frequently Asked Questions

What is the IUPAC name of (2R)-3-[4-[[(3Z)-3-[[4-[2-(diethylamino)ethylcarbamoyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-5-yl]amino]-4-oxobutanoyl]oxy-2-methylpropanoic acid?
The IUPAC name of (2R)-3-[4-[[(3Z)-3-[[4-[2-(diethylamino)ethylcarbamoyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-5-yl]amino]-4-oxobutanoyl]oxy-2-methylpropanoic acid (CID 134434321) is (2R)-3-[4-[[(3Z)-3-[[4-[2-(diethylamino)ethylcarbamoyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-5-yl]amino]-4-oxobutanoyl]oxy-2-methylpropanoic acid.
What is the SMILES notation for (2R)-3-[4-[[(3Z)-3-[[4-[2-(diethylamino)ethylcarbamoyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-5-yl]amino]-4-oxobutanoyl]oxy-2-methylpropanoic acid?
The canonical SMILES for (2R)-3-[4-[[(3Z)-3-[[4-[2-(diethylamino)ethylcarbamoyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-5-yl]amino]-4-oxobutanoyl]oxy-2-methylpropanoic acid is CCN(CC)CCNC(=O)c1c(C)[nH]c(/C=C2\C(=O)Nc3ccc(NC(=O)CCC(=O)OC[C@@H](C)C(=O)O)cc32)c1C.
What is the InChIKey of (2R)-3-[4-[[(3Z)-3-[[4-[2-(diethylamino)ethylcarbamoyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-5-yl]amino]-4-oxobutanoyl]oxy-2-methylpropanoic acid?
The InChIKey is VEBAUFWZHOJCBM-JVDNRXPZSA-N. The full InChI is InChI=1S/C30H39N5O7/c1-6-35(7-2)13-12-31-29(39)27-18(4)24(32-19(27)5)15-22-21-14-20(8-9-23(21)34-28(22)38)33-25(36)10-11-26(37)42-16-17(3)30(40)41/h8-9,14-15,17,32H,6-7,10-13,16H2,1-5H3,(H,31,39)(H,33,36)(H,34,38)(H,40,41)/b22-15-/t17-/m1/s1.
What are the key properties of (2R)-3-[4-[[(3Z)-3-[[4-[2-(diethylamino)ethylcarbamoyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-5-yl]amino]-4-oxobutanoyl]oxy-2-methylpropanoic acid?
(2R)-3-[4-[[(3Z)-3-[[4-[2-(diethylamino)ethylcarbamoyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-5-yl]amino]-4-oxobutanoyl]oxy-2-methylpropanoic acid has a molecular weight of 581.67 g/mol, XLogP of 3.18, 14 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-[4-[[(3Z)-3-[[4-[2-(diethylamino)ethylcarbamoyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-5-yl]amino]-4-oxobutanoyl]oxy-2-methylpropanoic acid is sourced from PubChem (CID 134434321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).