(2S)-2-[[4-[2-(dimethylamino)-2-oxoethyl]piperazin-1-yl]methyl]-4-(1H-indol-6-ylamino)-4-oxobutanoic acid

C21H29N5O4 — CID 95860051

IUPAC(2S)-2-[[4-[2-(dimethylamino)-2-oxoethyl]piperazin-1-yl]methyl]-4-(1H-indol-6-ylamino)-4-oxobutanoic acid
SMILESCN(C)C(=O)CN1CCN(C[C@H](CC(=O)Nc2ccc3cc[nH]c3c2)C(=O)O)CC1
InChIInChI=1S/C21H29N5O4/c1-24(2)20(28)14-26-9-7-25(8-10-26)13-16(21(29)30)11-19(27)23-17-4-3-15-5-6-22-18(15)12-17/h3-6,12,16,22H,7-11,13-14H2,1-2H3,(H,23,27)(H,29,30)/t16-/m0/s1
InChIKeyLRDIMOUQRSKKSC-INIZCTEOSA-N
MW415.49 g/mol
LogP0.90
Rot. Bonds8

About (2S)-2-[[4-[2-(dimethylamino)-2-oxoethyl]piperazin-1-yl]methyl]-4-(1H-indol-6-ylamino)-4-oxobutanoic acid

(2S)-2-[[4-[2-(dimethylamino)-2-oxoethyl]piperazin-1-yl]methyl]-4-(1H-indol-6-ylamino)-4-oxobutanoic acid (PubChem CID 95860051) has the molecular formula C21H29N5O4 and a molecular weight of 415.49 g/mol. Its IUPAC name is (2S)-2-[[4-[2-(dimethylamino)-2-oxoethyl]piperazin-1-yl]methyl]-4-(1H-indol-6-ylamino)-4-oxobutanoic acid.

Molecular Properties

Compound Name(2S)-2-[[4-[2-(dimethylamino)-2-oxoethyl]piperazin-1-yl]methyl]-4-(1H-indol-6-ylamino)-4-oxobutanoic acid
PubChem CID95860051
Molecular FormulaC21H29N5O4
Molecular Weight415.49 g/mol
Exact Mass415.22
IUPAC Name(2S)-2-[[4-[2-(dimethylamino)-2-oxoethyl]piperazin-1-yl]methyl]-4-(1H-indol-6-ylamino)-4-oxobutanoic acid
SMILESCN(C)C(=O)CN1CCN(C[C@H](CC(=O)Nc2ccc3cc[nH]c3c2)C(=O)O)CC1
InChIInChI=1S/C21H29N5O4/c1-24(2)20(28)14-26-9-7-25(8-10-26)13-16(21(29)30)11-19(27)23-17-4-3-15-5-6-22-18(15)12-17/h3-6,12,16,22H,7-11,13-14H2,1-2H3,(H,23,27)(H,29,30)/t16-/m0/s1
InChIKeyLRDIMOUQRSKKSC-INIZCTEOSA-N
XLogP0.90
TPSA108.98 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.49
LogP ≤ 50.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (2S)-2-[[4-[2-(dimethylamino)-2-oxoethyl]piperazin-1-yl]methyl]-4-(1H-indol-6-ylamino)-4-oxobutanoic acid with MolForge

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Related Compounds

(2R)-4-(1H-indol-6-ylamino)-4-oxo-2-(pyrrolidin-1-ylmethyl)butanoic acid
CID 96557064
(2S)-2-[[4-[2-(dimethylamino)-2-oxoethyl]piperazin-1-yl]methyl]-4-(4-fluoroanilino)-4-oxobutanoic acid
CID 52902259
4-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-[(4-methylpiperazin-1-yl)methyl]-4-oxobutanoic acid
CID 52996810
2-[(4-acetylpiperazin-1-yl)methyl]-4-(4-fluoroanilino)-4-oxobutanoic acid
CID 52996954
(2R)-2-[(4-acetylpiperazin-1-yl)methyl]-4-(4-fluoroanilino)-4-oxobutanoic acid
CID 52902827
4-(3-acetamidoanilino)-2-[(4-methylpiperazin-1-yl)methyl]-4-oxobutanoic acid
CID 56762650
(2R)-4-(4-chloroanilino)-2-[(4-methylpiperazin-1-yl)methyl]-4-oxobutanoic acid
CID 95389490
(2R)-4-(4-methoxyanilino)-4-oxo-2-(pyrrolidin-1-ylmethyl)butanoic acid
CID 95389057
(2R)-2-[(4-acetylpiperazin-1-yl)methyl]-4-(4-chloroanilino)-4-oxobutanoic acid
CID 95389358
methyl 4-(1H-indol-6-ylamino)-4-oxobutanoate
CID 110730795
(2S)-4-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-4-oxo-2-[[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]methyl]butanoic acid
CID 95390853
4-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-4-oxobutanoic acid
CID 53369049

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[4-[2-(dimethylamino)-2-oxoethyl]piperazin-1-yl]methyl]-4-(1H-indol-6-ylamino)-4-oxobutanoic acid?
The IUPAC name of (2S)-2-[[4-[2-(dimethylamino)-2-oxoethyl]piperazin-1-yl]methyl]-4-(1H-indol-6-ylamino)-4-oxobutanoic acid (CID 95860051) is (2S)-2-[[4-[2-(dimethylamino)-2-oxoethyl]piperazin-1-yl]methyl]-4-(1H-indol-6-ylamino)-4-oxobutanoic acid.
What is the SMILES notation for (2S)-2-[[4-[2-(dimethylamino)-2-oxoethyl]piperazin-1-yl]methyl]-4-(1H-indol-6-ylamino)-4-oxobutanoic acid?
The canonical SMILES for (2S)-2-[[4-[2-(dimethylamino)-2-oxoethyl]piperazin-1-yl]methyl]-4-(1H-indol-6-ylamino)-4-oxobutanoic acid is CN(C)C(=O)CN1CCN(C[C@H](CC(=O)Nc2ccc3cc[nH]c3c2)C(=O)O)CC1.
What is the InChIKey of (2S)-2-[[4-[2-(dimethylamino)-2-oxoethyl]piperazin-1-yl]methyl]-4-(1H-indol-6-ylamino)-4-oxobutanoic acid?
The InChIKey is LRDIMOUQRSKKSC-INIZCTEOSA-N. The full InChI is InChI=1S/C21H29N5O4/c1-24(2)20(28)14-26-9-7-25(8-10-26)13-16(21(29)30)11-19(27)23-17-4-3-15-5-6-22-18(15)12-17/h3-6,12,16,22H,7-11,13-14H2,1-2H3,(H,23,27)(H,29,30)/t16-/m0/s1.
What are the key properties of (2S)-2-[[4-[2-(dimethylamino)-2-oxoethyl]piperazin-1-yl]methyl]-4-(1H-indol-6-ylamino)-4-oxobutanoic acid?
(2S)-2-[[4-[2-(dimethylamino)-2-oxoethyl]piperazin-1-yl]methyl]-4-(1H-indol-6-ylamino)-4-oxobutanoic acid has a molecular weight of 415.49 g/mol, XLogP of 0.90, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[4-[2-(dimethylamino)-2-oxoethyl]piperazin-1-yl]methyl]-4-(1H-indol-6-ylamino)-4-oxobutanoic acid is sourced from PubChem (CID 95860051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).