N-cyclopropyl-2-[[2-[(2S)-2,6-dimethylmorpholin-4-yl]acetyl]amino]-N'-[[(3S)-1-methanehydrazonoylpiperidin-3-yl]methyl]-N-[2-(pyrazine-2-carbonylamino)ethyl]butanediamide;hydrochloride

C29H47ClN10O5 — CID 67746233

IUPACN-cyclopropyl-2-[[2-[(2S)-2,6-dimethylmorpholin-4-yl]acetyl]amino]-N'-[[(3S)-1-methanehydrazonoylpiperidin-3-yl]methyl]-N-[2-(pyrazine-2-carbonylamino)ethyl]butanediamide;hydrochloride
SMILESCC1CN(CC(=O)NC(CC(=O)NC[C@@H]2CCCN(C=NN)C2)C(=O)N(CCNC(=O)c2cnccn2)C2CC2)C[C@H](C)O1.Cl
InChIInChI=1S/C29H46N10O5.ClH/c1-20-15-38(16-21(2)44-20)18-27(41)36-24(12-26(40)34-13-22-4-3-10-37(17-22)19-35-30)29(43)39(23-5-6-23)11-9-33-28(42)25-14-31-7-8-32-25;/h7-8,14,19-24H,3-6,9-13,15-18,30H2,1-2H3,(H,33,42)(H,34,40)(H,36,41);1H/t20-,21?,22-,24?;/m0./s1
InChIKeyXTYDGXAUYNFEDI-UFTPHRCVSA-N
MW651.21 g/mol
LogP-0.67
Rot. Bonds14

About N-cyclopropyl-2-[[2-[(2S)-2,6-dimethylmorpholin-4-yl]acetyl]amino]-N'-[[(3S)-1-methanehydrazonoylpiperidin-3-yl]methyl]-N-[2-(pyrazine-2-carbonylamino)ethyl]butanediamide;hydrochloride

N-cyclopropyl-2-[[2-[(2S)-2,6-dimethylmorpholin-4-yl]acetyl]amino]-N'-[[(3S)-1-methanehydrazonoylpiperidin-3-yl]methyl]-N-[2-(pyrazine-2-carbonylamino)ethyl]butanediamide;hydrochloride (PubChem CID 67746233) has the molecular formula C29H47ClN10O5 and a molecular weight of 651.21 g/mol. Its IUPAC name is N-cyclopropyl-2-[[2-[(2S)-2,6-dimethylmorpholin-4-yl]acetyl]amino]-N'-[[(3S)-1-methanehydrazonoylpiperidin-3-yl]methyl]-N-[2-(pyrazine-2-carbonylamino)ethyl]butanediamide;hydrochloride.

Molecular Properties

Compound NameN-cyclopropyl-2-[[2-[(2S)-2,6-dimethylmorpholin-4-yl]acetyl]amino]-N'-[[(3S)-1-methanehydrazonoylpiperidin-3-yl]methyl]-N-[2-(pyrazine-2-carbonylamino)ethyl]butanediamide;hydrochloride
PubChem CID67746233
Molecular FormulaC29H47ClN10O5
Molecular Weight651.21 g/mol
Exact Mass650.34
IUPAC NameN-cyclopropyl-2-[[2-[(2S)-2,6-dimethylmorpholin-4-yl]acetyl]amino]-N'-[[(3S)-1-methanehydrazonoylpiperidin-3-yl]methyl]-N-[2-(pyrazine-2-carbonylamino)ethyl]butanediamide;hydrochloride
SMILESCC1CN(CC(=O)NC(CC(=O)NC[C@@H]2CCCN(C=NN)C2)C(=O)N(CCNC(=O)c2cnccn2)C2CC2)C[C@H](C)O1.Cl
InChIInChI=1S/C29H46N10O5.ClH/c1-20-15-38(16-21(2)44-20)18-27(41)36-24(12-26(40)34-13-22-4-3-10-37(17-22)19-35-30)29(43)39(23-5-6-23)11-9-33-28(42)25-14-31-7-8-32-25;/h7-8,14,19-24H,3-6,9-13,15-18,30H2,1-2H3,(H,33,42)(H,34,40)(H,36,41);1H/t20-,21?,22-,24?;/m0./s1
InChIKeyXTYDGXAUYNFEDI-UFTPHRCVSA-N
XLogP-0.67
TPSA187.48 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500651.21
LogP ≤ 5-0.67
H-Bond Donors ≤ 54
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-cyclopropyl-2-[3-(dimethylamino)propanoylamino]-N'-[[(3S)-1-methanehydrazonoylpiperidin-3-yl]methyl]-N-[2-(pyrazine-2-carbonylamino)ethyl]butanediamide;hydrochloride
CID 67746241
(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
(2S)-N'-[[(3S)-1-carbamimidoylpiperidin-3-yl]methyl]-N-cyclopropyl-2-[[2-(dimethylamino)acetyl]amino]-N-[2-(pyrazine-2-carbonylamino)ethyl]butanediamide;hydrochloride
CID 67746195
(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
2-[cyclopropyl-[(2S)-4-[[(3S)-1-methanehydrazonoylpiperidin-3-yl]methylamino]-4-oxo-2-(pentanoylamino)butanoyl]amino]acetic acid;hydrochloride
CID 67746119
acetic acid;(2S)-N-[2-[(2-chloroacetyl)amino]ethyl]-N-cyclopropyl-N'-[[(3S)-1-methanehydrazonoylpiperidin-3-yl]methyl]-2-(naphthalen-2-ylsulfonylamino)butanediamide
CID 67674868
ethyl 3-[cyclopropyl-[(2S)-4-[[(3S)-1-methanehydrazonoylpiperidin-3-yl]methylamino]-4-oxo-2-(phenylmethoxycarbonylamino)butanoyl]amino]propanoate
CID 54464423
N-[2-(3-methylpiperidin-1-yl)ethyl]pyrazine-2-carboxamide
CID 47035916
N-[3-(3,7,10-trimethyl-2,8,9-trioxa-5-aza-1-silabicyclo[3.3.3]undecan-1-yl)propyl]pyrazine-2-carboxamide
CID 122395103
(2S)-N-cyclopropyl-N'-[(1-methanehydrazonoylpiperidin-4-yl)methyl]-2-(naphthalen-2-ylsulfonylamino)-N-(3-oxobutyl)butanediamide;hydrochloride
CID 67734284
N-[(2R)-2-[(3R)-3-methylpiperidin-1-yl]propyl]pyrazine-2-carboxamide
CID 98720786
N-[2-(2,7-dimethyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethyl]pyrazine-2-carboxamide
CID 45165893

Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-2-[[2-[(2S)-2,6-dimethylmorpholin-4-yl]acetyl]amino]-N'-[[(3S)-1-methanehydrazonoylpiperidin-3-yl]methyl]-N-[2-(pyrazine-2-carbonylamino)ethyl]butanediamide;hydrochloride?
The IUPAC name of N-cyclopropyl-2-[[2-[(2S)-2,6-dimethylmorpholin-4-yl]acetyl]amino]-N'-[[(3S)-1-methanehydrazonoylpiperidin-3-yl]methyl]-N-[2-(pyrazine-2-carbonylamino)ethyl]butanediamide;hydrochloride (CID 67746233) is N-cyclopropyl-2-[[2-[(2S)-2,6-dimethylmorpholin-4-yl]acetyl]amino]-N'-[[(3S)-1-methanehydrazonoylpiperidin-3-yl]methyl]-N-[2-(pyrazine-2-carbonylamino)ethyl]butanediamide;hydrochloride.
What is the SMILES notation for N-cyclopropyl-2-[[2-[(2S)-2,6-dimethylmorpholin-4-yl]acetyl]amino]-N'-[[(3S)-1-methanehydrazonoylpiperidin-3-yl]methyl]-N-[2-(pyrazine-2-carbonylamino)ethyl]butanediamide;hydrochloride?
The canonical SMILES for N-cyclopropyl-2-[[2-[(2S)-2,6-dimethylmorpholin-4-yl]acetyl]amino]-N'-[[(3S)-1-methanehydrazonoylpiperidin-3-yl]methyl]-N-[2-(pyrazine-2-carbonylamino)ethyl]butanediamide;hydrochloride is CC1CN(CC(=O)NC(CC(=O)NC[C@@H]2CCCN(C=NN)C2)C(=O)N(CCNC(=O)c2cnccn2)C2CC2)C[C@H](C)O1.Cl.
What is the InChIKey of N-cyclopropyl-2-[[2-[(2S)-2,6-dimethylmorpholin-4-yl]acetyl]amino]-N'-[[(3S)-1-methanehydrazonoylpiperidin-3-yl]methyl]-N-[2-(pyrazine-2-carbonylamino)ethyl]butanediamide;hydrochloride?
The InChIKey is XTYDGXAUYNFEDI-UFTPHRCVSA-N. The full InChI is InChI=1S/C29H46N10O5.ClH/c1-20-15-38(16-21(2)44-20)18-27(41)36-24(12-26(40)34-13-22-4-3-10-37(17-22)19-35-30)29(43)39(23-5-6-23)11-9-33-28(42)25-14-31-7-8-32-25;/h7-8,14,19-24H,3-6,9-13,15-18,30H2,1-2H3,(H,33,42)(H,34,40)(H,36,41);1H/t20-,21?,22-,24?;/m0./s1.
What are the key properties of N-cyclopropyl-2-[[2-[(2S)-2,6-dimethylmorpholin-4-yl]acetyl]amino]-N'-[[(3S)-1-methanehydrazonoylpiperidin-3-yl]methyl]-N-[2-(pyrazine-2-carbonylamino)ethyl]butanediamide;hydrochloride?
N-cyclopropyl-2-[[2-[(2S)-2,6-dimethylmorpholin-4-yl]acetyl]amino]-N'-[[(3S)-1-methanehydrazonoylpiperidin-3-yl]methyl]-N-[2-(pyrazine-2-carbonylamino)ethyl]butanediamide;hydrochloride has a molecular weight of 651.21 g/mol, XLogP of -0.67, 14 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-2-[[2-[(2S)-2,6-dimethylmorpholin-4-yl]acetyl]amino]-N'-[[(3S)-1-methanehydrazonoylpiperidin-3-yl]methyl]-N-[2-(pyrazine-2-carbonylamino)ethyl]butanediamide;hydrochloride is sourced from PubChem (CID 67746233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).