2-[4-[[4-[5-[[2-[2-[amino-[(Z)-2-aminoethenyl]amino]ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]amino]-6-chloropyridine-2-carbonyl]piperazin-1-yl]methyl]piperidin-1-yl]acetic acid

C29H46ClN9O6 — CID 176576196

IUPAC2-[4-[[4-[5-[[2-[2-[amino-[(Z)-2-aminoethenyl]amino]ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]amino]-6-chloropyridine-2-carbonyl]piperazin-1-yl]methyl]piperidin-1-yl]acetic acid
SMILESCC(C)(C)OC(=O)N(CCN(N)/C=C\N)CC(=O)Nc1ccc(C(=O)N2CCN(CC3CCN(CC(=O)O)CC3)CC2)nc1Cl
InChIInChI=1S/C29H46ClN9O6/c1-29(2,3)45-28(44)38(16-17-39(32)11-8-31)19-24(40)33-22-4-5-23(34-26(22)30)27(43)37-14-12-36(13-15-37)18-21-6-9-35(10-7-21)20-25(41)42/h4-5,8,11,21H,6-7,9-10,12-20,31-32H2,1-3H3,(H,33,40)(H,41,42)/b11-8-
InChIKeyQFHXWELVEZELMQ-FLIBITNWSA-N
MW652.20 g/mol
LogP1.07
Rot. Bonds12

About 2-[4-[[4-[5-[[2-[2-[amino-[(Z)-2-aminoethenyl]amino]ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]amino]-6-chloropyridine-2-carbonyl]piperazin-1-yl]methyl]piperidin-1-yl]acetic acid

2-[4-[[4-[5-[[2-[2-[amino-[(Z)-2-aminoethenyl]amino]ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]amino]-6-chloropyridine-2-carbonyl]piperazin-1-yl]methyl]piperidin-1-yl]acetic acid (PubChem CID 176576196) has the molecular formula C29H46ClN9O6 and a molecular weight of 652.20 g/mol. Its IUPAC name is 2-[4-[[4-[5-[[2-[2-[amino-[(Z)-2-aminoethenyl]amino]ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]amino]-6-chloropyridine-2-carbonyl]piperazin-1-yl]methyl]piperidin-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[[4-[5-[[2-[2-[amino-[(Z)-2-aminoethenyl]amino]ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]amino]-6-chloropyridine-2-carbonyl]piperazin-1-yl]methyl]piperidin-1-yl]acetic acid
PubChem CID176576196
Molecular FormulaC29H46ClN9O6
Molecular Weight652.20 g/mol
Exact Mass651.33
IUPAC Name2-[4-[[4-[5-[[2-[2-[amino-[(Z)-2-aminoethenyl]amino]ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]amino]-6-chloropyridine-2-carbonyl]piperazin-1-yl]methyl]piperidin-1-yl]acetic acid
SMILESCC(C)(C)OC(=O)N(CCN(N)/C=C\N)CC(=O)Nc1ccc(C(=O)N2CCN(CC3CCN(CC(=O)O)CC3)CC2)nc1Cl
InChIInChI=1S/C29H46ClN9O6/c1-29(2,3)45-28(44)38(16-17-39(32)11-8-31)19-24(40)33-22-4-5-23(34-26(22)30)27(43)37-14-12-36(13-15-37)18-21-6-9-35(10-7-21)20-25(41)42/h4-5,8,11,21H,6-7,9-10,12-20,31-32H2,1-3H3,(H,33,40)(H,41,42)/b11-8-
InChIKeyQFHXWELVEZELMQ-FLIBITNWSA-N
XLogP1.07
TPSA190.90 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500652.20
LogP ≤ 51.07
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2-[4-[[4-[5-[[2-[2-[amino-[(Z)-2-aminoethenyl]amino]ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]amino]-6-chloropyridine-2-carbonyl]piperazin-1-yl]methyl]piperidin-1-yl]acetic acid with MolForge

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Related Compounds

tert-butyl N-[2-[[2-chloro-6-[4-[[4-[2-[4-[(3S)-3-(4-chlorophenyl)-3-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carbonyl]amino]propyl]piperazin-1-yl]-2-oxoethyl]piperazin-1-yl]methyl]piperidine-1-carbonyl]-3-pyridinyl]amino]-2-oxoethyl]-N-[2-(triazol-1-yl)ethyl]carbamate
CID 176578213
N-[2-[1-[5-[[2-[2-[amino-[(Z)-2-aminoethenyl]amino]ethylamino]acetyl]amino]-6-chloropyridine-2-carbonyl]piperidin-4-yl]oxyethyl]-5-[4-[(7-ethyl-6-oxo-5H-1,5-naphthyridin-3-yl)methyl]piperazin-1-yl]pyridine-2-carboxamide
CID 176581409
tert-butyl 4-[4-[[1-(2-ethoxy-2-oxoethyl)piperidine-4-carbonyl]amino]-3-[[2-[1-(2-ethoxy-2-oxoethyl)piperidin-4-yl]acetyl]amino]phenyl]piperazine-1-carboxylate
CID 54364739
(2,3,4,5,6-pentafluorophenyl) 2-[4-[[1-[5-(3-ethylphenyl)-3-[[2-[(2-methylpropan-2-yl)oxycarbonyl-(pyrimidin-4-ylmethyl)amino]acetyl]amino]pyridine-2-carbonyl]piperidin-4-yl]methyl]piperazin-1-yl]acetate
CID 176577888
tert-butyl N-[5-(3-ethylphenyl)-2-[4-[[1-[2-[2-[hydroxy(methyl)amino]ethylamino]-2-oxoethyl]piperidin-4-yl]methyl]piperazine-1-carbonyl]-3-pyridinyl]carbamate
CID 176577408
(6-chloropyridazin-3-yl)-[4-(cyclopropylmethyl)piperazin-1-yl]methanone
CID 61052571
ethyl 6-[4-[2-(2-chloroanilino)-2-oxoethyl]piperazine-1-carbonyl]-2-methylpyridine-3-carboxylate
CID 55600906
tert-butyl 4-[[1-(2-aminoethyl)piperidin-4-yl]methyl]piperazine-1-carboxylate
CID 176580703
ethyl 2-[4-[[4-[3-[1-[2-[cyclopropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]piperidin-3-yl]benzoyl]piperazin-1-yl]methyl]piperidin-1-yl]acetate
CID 176577232
tert-butyl N-[2-[[5-(1-ethylpyrazol-4-yl)-2-[4-[[4-[2-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-2-oxoethyl]piperazin-1-yl]methyl]piperidine-1-carbonyl]-3-pyridinyl]amino]-2-oxoethyl]-N-[(3-methylphenyl)methyl]carbamate
CID 176579725
2-[4-[[(2-methylpropan-2-yl)oxycarbonyl-propan-2-ylamino]methyl]piperidin-1-yl]acetic acid
CID 66566444
benzyl 4-[1-[[1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]piperidin-4-yl]methyl]piperidin-4-yl]piperazine-1-carboxylate
CID 163378131

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[4-[5-[[2-[2-[amino-[(Z)-2-aminoethenyl]amino]ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]amino]-6-chloropyridine-2-carbonyl]piperazin-1-yl]methyl]piperidin-1-yl]acetic acid?
The IUPAC name of 2-[4-[[4-[5-[[2-[2-[amino-[(Z)-2-aminoethenyl]amino]ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]amino]-6-chloropyridine-2-carbonyl]piperazin-1-yl]methyl]piperidin-1-yl]acetic acid (CID 176576196) is 2-[4-[[4-[5-[[2-[2-[amino-[(Z)-2-aminoethenyl]amino]ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]amino]-6-chloropyridine-2-carbonyl]piperazin-1-yl]methyl]piperidin-1-yl]acetic acid.
What is the SMILES notation for 2-[4-[[4-[5-[[2-[2-[amino-[(Z)-2-aminoethenyl]amino]ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]amino]-6-chloropyridine-2-carbonyl]piperazin-1-yl]methyl]piperidin-1-yl]acetic acid?
The canonical SMILES for 2-[4-[[4-[5-[[2-[2-[amino-[(Z)-2-aminoethenyl]amino]ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]amino]-6-chloropyridine-2-carbonyl]piperazin-1-yl]methyl]piperidin-1-yl]acetic acid is CC(C)(C)OC(=O)N(CCN(N)/C=C\N)CC(=O)Nc1ccc(C(=O)N2CCN(CC3CCN(CC(=O)O)CC3)CC2)nc1Cl.
What is the InChIKey of 2-[4-[[4-[5-[[2-[2-[amino-[(Z)-2-aminoethenyl]amino]ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]amino]-6-chloropyridine-2-carbonyl]piperazin-1-yl]methyl]piperidin-1-yl]acetic acid?
The InChIKey is QFHXWELVEZELMQ-FLIBITNWSA-N. The full InChI is InChI=1S/C29H46ClN9O6/c1-29(2,3)45-28(44)38(16-17-39(32)11-8-31)19-24(40)33-22-4-5-23(34-26(22)30)27(43)37-14-12-36(13-15-37)18-21-6-9-35(10-7-21)20-25(41)42/h4-5,8,11,21H,6-7,9-10,12-20,31-32H2,1-3H3,(H,33,40)(H,41,42)/b11-8-.
What are the key properties of 2-[4-[[4-[5-[[2-[2-[amino-[(Z)-2-aminoethenyl]amino]ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]amino]-6-chloropyridine-2-carbonyl]piperazin-1-yl]methyl]piperidin-1-yl]acetic acid?
2-[4-[[4-[5-[[2-[2-[amino-[(Z)-2-aminoethenyl]amino]ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]amino]-6-chloropyridine-2-carbonyl]piperazin-1-yl]methyl]piperidin-1-yl]acetic acid has a molecular weight of 652.20 g/mol, XLogP of 1.07, 12 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[4-[5-[[2-[2-[amino-[(Z)-2-aminoethenyl]amino]ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]amino]-6-chloropyridine-2-carbonyl]piperazin-1-yl]methyl]piperidin-1-yl]acetic acid is sourced from PubChem (CID 176576196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).