(2S)-N-[(1S)-1-cyclohexyl-2-[4-[6-methoxy-3-[(2S)-2-(methoxymethyl)pyrrolidine-1-carbonyl]-1-methylindole-2-carbonyl]piperazin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide;hydrochloride

C34H51ClN6O6 — CID 153399509

IUPAC(2S)-N-[(1S)-1-cyclohexyl-2-[4-[6-methoxy-3-[(2S)-2-(methoxymethyl)pyrrolidine-1-carbonyl]-1-methylindole-2-carbonyl]piperazin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide;hydrochloride
SMILESCN[C@@H](C)C(=O)N[C@H](C(=O)N1CCN(C(=O)c2c(C(=O)N3CCC[C@H]3COC)c3ccc(OC)cc3n2C)CC1)C1CCCCC1.Cl
InChIInChI=1S/C34H50N6O6.ClH/c1-22(35-2)31(41)36-29(23-10-7-6-8-11-23)33(43)38-16-18-39(19-17-38)34(44)30-28(32(42)40-15-9-12-24(40)21-45-4)26-14-13-25(46-5)20-27(26)37(30)3;/h13-14,20,22-24,29,35H,6-12,15-19,21H2,1-5H3,(H,36,41);1H/t22-,24-,29-;/m0./s1
InChIKeyQTKLDAJSBDBLAA-XAQHVYAMSA-N
MW675.27 g/mol
LogP2.82
Rot. Bonds10

About (2S)-N-[(1S)-1-cyclohexyl-2-[4-[6-methoxy-3-[(2S)-2-(methoxymethyl)pyrrolidine-1-carbonyl]-1-methylindole-2-carbonyl]piperazin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide;hydrochloride

(2S)-N-[(1S)-1-cyclohexyl-2-[4-[6-methoxy-3-[(2S)-2-(methoxymethyl)pyrrolidine-1-carbonyl]-1-methylindole-2-carbonyl]piperazin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide;hydrochloride (PubChem CID 153399509) has the molecular formula C34H51ClN6O6 and a molecular weight of 675.27 g/mol. Its IUPAC name is (2S)-N-[(1S)-1-cyclohexyl-2-[4-[6-methoxy-3-[(2S)-2-(methoxymethyl)pyrrolidine-1-carbonyl]-1-methylindole-2-carbonyl]piperazin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide;hydrochloride.

Molecular Properties

Compound Name(2S)-N-[(1S)-1-cyclohexyl-2-[4-[6-methoxy-3-[(2S)-2-(methoxymethyl)pyrrolidine-1-carbonyl]-1-methylindole-2-carbonyl]piperazin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide;hydrochloride
PubChem CID153399509
Molecular FormulaC34H51ClN6O6
Molecular Weight675.27 g/mol
Exact Mass674.36
IUPAC Name(2S)-N-[(1S)-1-cyclohexyl-2-[4-[6-methoxy-3-[(2S)-2-(methoxymethyl)pyrrolidine-1-carbonyl]-1-methylindole-2-carbonyl]piperazin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide;hydrochloride
SMILESCN[C@@H](C)C(=O)N[C@H](C(=O)N1CCN(C(=O)c2c(C(=O)N3CCC[C@H]3COC)c3ccc(OC)cc3n2C)CC1)C1CCCCC1.Cl
InChIInChI=1S/C34H50N6O6.ClH/c1-22(35-2)31(41)36-29(23-10-7-6-8-11-23)33(43)38-16-18-39(19-17-38)34(44)30-28(32(42)40-15-9-12-24(40)21-45-4)26-14-13-25(46-5)20-27(26)37(30)3;/h13-14,20,22-24,29,35H,6-12,15-19,21H2,1-5H3,(H,36,41);1H/t22-,24-,29-;/m0./s1
InChIKeyQTKLDAJSBDBLAA-XAQHVYAMSA-N
XLogP2.82
TPSA125.45 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500675.27
LogP ≤ 52.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (2S)-N-[(1S)-1-cyclohexyl-2-[4-[6-methoxy-3-[(2S)-2-(methoxymethyl)pyrrolidine-1-carbonyl]-1-methylindole-2-carbonyl]piperazin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide;hydrochloride with MolForge

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Related Compounds

9H-fluoren-9-ylmethyl N-[2-[2-[2-[[2-[4-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]piperazine-1-carbonyl]-6-methoxy-1-methylindole-3-carbonyl]amino]ethoxy]ethoxy]ethyl]carbamate;hydrochloride
CID 153399481
2-[4-[(2S)-2-cyclohexyl-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]acetyl]piperazine-1-carbonyl]-6-methoxy-1-methylindole-3-carboxylic acid
CID 146318964
tert-butyl N-[(2S)-1-[[(1S)-1-cyclohexyl-2-[4-[3-[2-[2-(2-hydroxyethoxy)ethoxy]ethylcarbamoyl]-6-methoxy-1-methylindole-2-carbonyl]piperazin-1-yl]-2-oxoethyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate
CID 155595807
2-[4-(2-amino-2-cyclohexylacetyl)piperazine-1-carbonyl]-6-methoxy-1-methylindole-3-carbaldehyde
CID 146319013
(2S)-N-[(1S)-1-cyclohexyl-2-[4-[6-methoxy-1-methyl-3-[4-[2-[2-[[2-[(9S)-4,5,13-trimethyl-7-(4-methylphenyl)-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]amino]ethoxy]ethoxy]butanoyl]indole-2-carbonyl]piperazin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide
CID 159933401
N-[(1S)-1-cyclohexyl-2-[(2S)-2-(2,3-dihydro-1H-inden-2-yloxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide
CID 140529615
(2S)-N-[(1S)-1-cyclohexyl-2-[4-[1-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethyl]-2-methylindole-5-carbonyl]piperazin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide
CID 146318848
(2R)-N-[(1S)-1-cyclohexyl-2-[(3S)-4-(6-methoxy-1-methylindole-2-carbonyl)-3-methylpiperazin-1-yl]-2-oxoethyl]-2-methylbutanamide
CID 158272104
N-[2-[2-[(3-acetyl-5-bromoindol-1-yl)methyl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide
CID 155131998
[(2S)-1-[[(1S)-1-cyclohexyl-2-[4-(5,6-difluoro-3-formyl-1-methylindole-2-carbonyl)piperazin-1-yl]-2-oxoethyl]amino]-1-oxopropan-2-yl] N-methylcarbamate
CID 156632550
N-[(1S)-1-cyclohexyl-2-[2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide
CID 11669363
N-[1-cyclohexyl-2-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-2-oxoethyl]propanamide
CID 70315088

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(1S)-1-cyclohexyl-2-[4-[6-methoxy-3-[(2S)-2-(methoxymethyl)pyrrolidine-1-carbonyl]-1-methylindole-2-carbonyl]piperazin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide;hydrochloride?
The IUPAC name of (2S)-N-[(1S)-1-cyclohexyl-2-[4-[6-methoxy-3-[(2S)-2-(methoxymethyl)pyrrolidine-1-carbonyl]-1-methylindole-2-carbonyl]piperazin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide;hydrochloride (CID 153399509) is (2S)-N-[(1S)-1-cyclohexyl-2-[4-[6-methoxy-3-[(2S)-2-(methoxymethyl)pyrrolidine-1-carbonyl]-1-methylindole-2-carbonyl]piperazin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide;hydrochloride.
What is the SMILES notation for (2S)-N-[(1S)-1-cyclohexyl-2-[4-[6-methoxy-3-[(2S)-2-(methoxymethyl)pyrrolidine-1-carbonyl]-1-methylindole-2-carbonyl]piperazin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide;hydrochloride?
The canonical SMILES for (2S)-N-[(1S)-1-cyclohexyl-2-[4-[6-methoxy-3-[(2S)-2-(methoxymethyl)pyrrolidine-1-carbonyl]-1-methylindole-2-carbonyl]piperazin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide;hydrochloride is CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCN(C(=O)c2c(C(=O)N3CCC[C@H]3COC)c3ccc(OC)cc3n2C)CC1)C1CCCCC1.Cl.
What is the InChIKey of (2S)-N-[(1S)-1-cyclohexyl-2-[4-[6-methoxy-3-[(2S)-2-(methoxymethyl)pyrrolidine-1-carbonyl]-1-methylindole-2-carbonyl]piperazin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide;hydrochloride?
The InChIKey is QTKLDAJSBDBLAA-XAQHVYAMSA-N. The full InChI is InChI=1S/C34H50N6O6.ClH/c1-22(35-2)31(41)36-29(23-10-7-6-8-11-23)33(43)38-16-18-39(19-17-38)34(44)30-28(32(42)40-15-9-12-24(40)21-45-4)26-14-13-25(46-5)20-27(26)37(30)3;/h13-14,20,22-24,29,35H,6-12,15-19,21H2,1-5H3,(H,36,41);1H/t22-,24-,29-;/m0./s1.
What are the key properties of (2S)-N-[(1S)-1-cyclohexyl-2-[4-[6-methoxy-3-[(2S)-2-(methoxymethyl)pyrrolidine-1-carbonyl]-1-methylindole-2-carbonyl]piperazin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide;hydrochloride?
(2S)-N-[(1S)-1-cyclohexyl-2-[4-[6-methoxy-3-[(2S)-2-(methoxymethyl)pyrrolidine-1-carbonyl]-1-methylindole-2-carbonyl]piperazin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide;hydrochloride has a molecular weight of 675.27 g/mol, XLogP of 2.82, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(1S)-1-cyclohexyl-2-[4-[6-methoxy-3-[(2S)-2-(methoxymethyl)pyrrolidine-1-carbonyl]-1-methylindole-2-carbonyl]piperazin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide;hydrochloride is sourced from PubChem (CID 153399509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).