(2S)-N-[5-[[(E)-[(Z)-3-amino-1-(1H-indol-3-yl)-2-methylprop-2-enylidene]amino]methylamino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]-2-(methylamino)-3-phenylpropanamide

C35H46N8O2 — CID 142342832

IUPAC(2S)-N-[5-[[(E)-[(Z)-3-amino-1-(1H-indol-3-yl)-2-methylprop-2-enylidene]amino]methylamino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]-2-(methylamino)-3-phenylpropanamide
SMILESCN[C@@H](Cc1ccccc1)C(=O)Nc1cc(NC/N=C(C(\C)=C/N)/c2c[nH]c3ccccc23)c(OC)cc1N(C)CCN(C)C
InChIInChI=1S/C35H46N8O2/c1-24(21-36)34(27-22-38-28-15-11-10-14-26(27)28)40-23-39-30-19-29(32(20-33(30)45-6)43(5)17-16-42(3)4)41-35(44)31(37-2)18-25-12-8-7-9-13-25/h7-15,19-22,31,37-39H,16-18,23,36H2,1-6H3,(H,41,44)/b24-21-,40-34+/t31-/m0/s1
InChIKeyBVEDCUNUXHMGBN-REIXVROLSA-N
MW610.81 g/mol
LogP4.66
Rot. Bonds15

About (2S)-N-[5-[[(E)-[(Z)-3-amino-1-(1H-indol-3-yl)-2-methylprop-2-enylidene]amino]methylamino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]-2-(methylamino)-3-phenylpropanamide

(2S)-N-[5-[[(E)-[(Z)-3-amino-1-(1H-indol-3-yl)-2-methylprop-2-enylidene]amino]methylamino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]-2-(methylamino)-3-phenylpropanamide (PubChem CID 142342832) has the molecular formula C35H46N8O2 and a molecular weight of 610.81 g/mol. Its IUPAC name is (2S)-N-[5-[[(E)-[(Z)-3-amino-1-(1H-indol-3-yl)-2-methylprop-2-enylidene]amino]methylamino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]-2-(methylamino)-3-phenylpropanamide.

Molecular Properties

Compound Name(2S)-N-[5-[[(E)-[(Z)-3-amino-1-(1H-indol-3-yl)-2-methylprop-2-enylidene]amino]methylamino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]-2-(methylamino)-3-phenylpropanamide
PubChem CID142342832
Molecular FormulaC35H46N8O2
Molecular Weight610.81 g/mol
Exact Mass610.37
IUPAC Name(2S)-N-[5-[[(E)-[(Z)-3-amino-1-(1H-indol-3-yl)-2-methylprop-2-enylidene]amino]methylamino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]-2-(methylamino)-3-phenylpropanamide
SMILESCN[C@@H](Cc1ccccc1)C(=O)Nc1cc(NC/N=C(C(\C)=C/N)/c2c[nH]c3ccccc23)c(OC)cc1N(C)CCN(C)C
InChIInChI=1S/C35H46N8O2/c1-24(21-36)34(27-22-38-28-15-11-10-14-26(27)28)40-23-39-30-19-29(32(20-33(30)45-6)43(5)17-16-42(3)4)41-35(44)31(37-2)18-25-12-8-7-9-13-25/h7-15,19-22,31,37-39H,16-18,23,36H2,1-6H3,(H,41,44)/b24-21-,40-34+/t31-/m0/s1
InChIKeyBVEDCUNUXHMGBN-REIXVROLSA-N
XLogP4.66
TPSA123.04 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500610.81
LogP ≤ 54.66
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-[(2-chloro-2-fluoroacetyl)amino]-N-[5-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]-3-phenylpropanamide
CID 142342870
(Z)-N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-4-methoxyphenyl]-3-sulfanylprop-2-enamide
CID 156595827
2-chloro-2-fluoroacetaldehyde;(2S)-N-[5-[[5-cyano-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]-2-(methylamino)propanamide
CID 142342764
1-[2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-nitroanilino]-4-(1H-indol-3-yl)pyrimidin-5-yl]-3-methylurea
CID 155176362
N-[2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-nitroanilino]-4-(1H-indol-3-yl)pyrimidin-5-yl]-2-methylpropanamide
CID 155176369
methyl 3-(1H-indol-3-yl)-2-[[3-(1H-indol-3-yl)-2-(methylamino)propanoyl]amino]propanoate
CID 166966040
N-(2-methoxy-4-methylphenyl)-1H-indole-3-carboxamide
CID 60933429
methyl (2S)-3-(1H-indol-3-yl)-2-(methylamino)propanoate
CID 10988127
N-[(2R)-1-(3,4-dimethoxyphenyl)propan-2-yl]-2-(1H-indol-3-yl)-2-oxoacetamide
CID 38112263
methyl (2S)-2-[[(2S)-2-[(2-aminooxyacetyl)amino]-3-phenylpropanoyl]amino]-3-(1H-indol-3-yl)propanoate
CID 170262355
(2S)-2-amino-N-(2,4-dimethoxyphenyl)-3-phenylpropanamide
CID 22691240
(2R)-N'-hydroxy-N-[(2S)-1-(1H-indol-3-yl)-1-oxo-3-phenylpropan-2-yl]-2-[3-(3,4,5-trimethoxyphenyl)propyl]butanediamide
CID 58668582

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[5-[[(E)-[(Z)-3-amino-1-(1H-indol-3-yl)-2-methylprop-2-enylidene]amino]methylamino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]-2-(methylamino)-3-phenylpropanamide?
The IUPAC name of (2S)-N-[5-[[(E)-[(Z)-3-amino-1-(1H-indol-3-yl)-2-methylprop-2-enylidene]amino]methylamino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]-2-(methylamino)-3-phenylpropanamide (CID 142342832) is (2S)-N-[5-[[(E)-[(Z)-3-amino-1-(1H-indol-3-yl)-2-methylprop-2-enylidene]amino]methylamino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]-2-(methylamino)-3-phenylpropanamide.
What is the SMILES notation for (2S)-N-[5-[[(E)-[(Z)-3-amino-1-(1H-indol-3-yl)-2-methylprop-2-enylidene]amino]methylamino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]-2-(methylamino)-3-phenylpropanamide?
The canonical SMILES for (2S)-N-[5-[[(E)-[(Z)-3-amino-1-(1H-indol-3-yl)-2-methylprop-2-enylidene]amino]methylamino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]-2-(methylamino)-3-phenylpropanamide is CN[C@@H](Cc1ccccc1)C(=O)Nc1cc(NC/N=C(C(\C)=C/N)/c2c[nH]c3ccccc23)c(OC)cc1N(C)CCN(C)C.
What is the InChIKey of (2S)-N-[5-[[(E)-[(Z)-3-amino-1-(1H-indol-3-yl)-2-methylprop-2-enylidene]amino]methylamino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]-2-(methylamino)-3-phenylpropanamide?
The InChIKey is BVEDCUNUXHMGBN-REIXVROLSA-N. The full InChI is InChI=1S/C35H46N8O2/c1-24(21-36)34(27-22-38-28-15-11-10-14-26(27)28)40-23-39-30-19-29(32(20-33(30)45-6)43(5)17-16-42(3)4)41-35(44)31(37-2)18-25-12-8-7-9-13-25/h7-15,19-22,31,37-39H,16-18,23,36H2,1-6H3,(H,41,44)/b24-21-,40-34+/t31-/m0/s1.
What are the key properties of (2S)-N-[5-[[(E)-[(Z)-3-amino-1-(1H-indol-3-yl)-2-methylprop-2-enylidene]amino]methylamino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]-2-(methylamino)-3-phenylpropanamide?
(2S)-N-[5-[[(E)-[(Z)-3-amino-1-(1H-indol-3-yl)-2-methylprop-2-enylidene]amino]methylamino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]-2-(methylamino)-3-phenylpropanamide has a molecular weight of 610.81 g/mol, XLogP of 4.66, 15 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[5-[[(E)-[(Z)-3-amino-1-(1H-indol-3-yl)-2-methylprop-2-enylidene]amino]methylamino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]-2-(methylamino)-3-phenylpropanamide is sourced from PubChem (CID 142342832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).