2-[3-[[2-[[(2E,7E,9Z)-10-amino-6-methyl-9-(methyliminomethyl)deca-2,7,9-trienoyl]amino]acetyl]amino]-2,2-dimethylpropanoyl]oxy-4-methylpentanoic acid;2-chloro-1-methoxy-4-methylbenzene

C34H51ClN4O7 — CID 156719280

IUPAC2-[3-[[2-[[(2E,7E,9Z)-10-amino-6-methyl-9-(methyliminomethyl)deca-2,7,9-trienoyl]amino]acetyl]amino]-2,2-dimethylpropanoyl]oxy-4-methylpentanoic acid;2-chloro-1-methoxy-4-methylbenzene
SMILESC/N=C/C(=C\N)/C=C/C(C)CC/C=C/C(=O)NCC(=O)NCC(C)(C)C(=O)OC(CC(C)C)C(=O)O.COc1ccc(C)cc1Cl
InChIInChI=1S/C26H42N4O6.C8H9ClO/c1-18(2)13-21(24(33)34)36-25(35)26(4,5)17-30-23(32)16-29-22(31)10-8-7-9-19(3)11-12-20(14-27)15-28-6;1-6-3-4-8(10-2)7(9)5-6/h8,10-12,14-15,18-19,21H,7,9,13,16-17,27H2,1-6H3,(H,29,31)(H,30,32)(H,33,34);3-5H,1-2H3/b10-8+,12-11+,20-14-,28-15+;
InChIKeyJXORMKBKOFJBFV-LQPTVORDSA-N
MW663.26 g/mol
LogP5.02
Rot. Bonds17

About 2-[3-[[2-[[(2E,7E,9Z)-10-amino-6-methyl-9-(methyliminomethyl)deca-2,7,9-trienoyl]amino]acetyl]amino]-2,2-dimethylpropanoyl]oxy-4-methylpentanoic acid;2-chloro-1-methoxy-4-methylbenzene

2-[3-[[2-[[(2E,7E,9Z)-10-amino-6-methyl-9-(methyliminomethyl)deca-2,7,9-trienoyl]amino]acetyl]amino]-2,2-dimethylpropanoyl]oxy-4-methylpentanoic acid;2-chloro-1-methoxy-4-methylbenzene (PubChem CID 156719280) has the molecular formula C34H51ClN4O7 and a molecular weight of 663.26 g/mol. Its IUPAC name is 2-[3-[[2-[[(2E,7E,9Z)-10-amino-6-methyl-9-(methyliminomethyl)deca-2,7,9-trienoyl]amino]acetyl]amino]-2,2-dimethylpropanoyl]oxy-4-methylpentanoic acid;2-chloro-1-methoxy-4-methylbenzene.

Molecular Properties

Compound Name2-[3-[[2-[[(2E,7E,9Z)-10-amino-6-methyl-9-(methyliminomethyl)deca-2,7,9-trienoyl]amino]acetyl]amino]-2,2-dimethylpropanoyl]oxy-4-methylpentanoic acid;2-chloro-1-methoxy-4-methylbenzene
PubChem CID156719280
Molecular FormulaC34H51ClN4O7
Molecular Weight663.26 g/mol
Exact Mass662.34
IUPAC Name2-[3-[[2-[[(2E,7E,9Z)-10-amino-6-methyl-9-(methyliminomethyl)deca-2,7,9-trienoyl]amino]acetyl]amino]-2,2-dimethylpropanoyl]oxy-4-methylpentanoic acid;2-chloro-1-methoxy-4-methylbenzene
SMILESC/N=C/C(=C\N)/C=C/C(C)CC/C=C/C(=O)NCC(=O)NCC(C)(C)C(=O)OC(CC(C)C)C(=O)O.COc1ccc(C)cc1Cl
InChIInChI=1S/C26H42N4O6.C8H9ClO/c1-18(2)13-21(24(33)34)36-25(35)26(4,5)17-30-23(32)16-29-22(31)10-8-7-9-19(3)11-12-20(14-27)15-28-6;1-6-3-4-8(10-2)7(9)5-6/h8,10-12,14-15,18-19,21H,7,9,13,16-17,27H2,1-6H3,(H,29,31)(H,30,32)(H,33,34);3-5H,1-2H3/b10-8+,12-11+,20-14-,28-15+;
InChIKeyJXORMKBKOFJBFV-LQPTVORDSA-N
XLogP5.02
TPSA169.41 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds17
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500663.26
LogP ≤ 55.02
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze 2-[3-[[2-[[(2E,7E,9Z)-10-amino-6-methyl-9-(methyliminomethyl)deca-2,7,9-trienoyl]amino]acetyl]amino]-2,2-dimethylpropanoyl]oxy-4-methylpentanoic acid;2-chloro-1-methoxy-4-methylbenzene with MolForge

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Related Compounds

(2S)-2-[3-[[(2R)-2-amino-3-(3-chloro-4-methoxyphenyl)propanoyl]amino]-2,2-dimethylpropanoyl]oxy-4-methylpentanoic acid
CID 70660583
methyl 3-(2-chloro-4-methylphenoxy)-2,2-dimethylpropanoate
CID 79622455
(2R)-2-[[2-(3-chloro-4-methoxyanilino)-2-oxoethyl]amino]propanoic acid
CID 83194842
2-methoxy-3-[[(E)-3-(2-methoxy-5-methylphenyl)prop-2-enoyl]amino]propanoic acid
CID 106108090
(E)-N-[2-(2-methoxy-5-methylanilino)-2-oxoethyl]-3-(3-methoxyphenyl)prop-2-enamide
CID 46551428
[(2S)-1-(2-acetamidoethylsulfanyl)-4-methyl-1-oxopentan-2-yl] 3-[[3-(3-chloro-4-methoxyphenyl)-2-[[(2E,5S,6R,7E)-5-hydroxy-6-methyl-8-(1-methylpyrazol-4-yl)octa-2,7-dienoyl]amino]propanoyl]amino]-2,2-dimethylpropanoate
CID 175776151
(2S)-2-amino-N-[2-(3-chloro-4-methoxyanilino)-2-oxoethyl]-3-methylbutanamide
CID 82963168
3-chloro-N-[(2-chloro-4-methylphenyl)methyl]-4-methoxyaniline
CID 106862038
[(E)-8-[[3-(3-chloro-4-methoxyphenyl)-1-(methylsulfonylmethoxy)-1-oxopropan-2-yl]amino]-1-methoxy-3-methyl-8-oxo-1-phenyloct-6-en-4-yl] 2-(2,2-dimethylbutanoyloxy)-4-methylpentanoate
CID 18725273
2-amino-N-(2-methoxy-5-methylphenyl)-4-methylpentanamide
CID 24690909
2-[[(E)-3-(2-methoxy-5-methylphenyl)prop-2-enoyl]amino]acetic acid
CID 43241711
2-[2-[(3,5-dichloro-2-pyridinyl)oxy]anilino]-N-[2-(2-methoxy-5-methylanilino)-2-oxoethyl]acetamide
CID 55896774

Frequently Asked Questions

What is the IUPAC name of 2-[3-[[2-[[(2E,7E,9Z)-10-amino-6-methyl-9-(methyliminomethyl)deca-2,7,9-trienoyl]amino]acetyl]amino]-2,2-dimethylpropanoyl]oxy-4-methylpentanoic acid;2-chloro-1-methoxy-4-methylbenzene?
The IUPAC name of 2-[3-[[2-[[(2E,7E,9Z)-10-amino-6-methyl-9-(methyliminomethyl)deca-2,7,9-trienoyl]amino]acetyl]amino]-2,2-dimethylpropanoyl]oxy-4-methylpentanoic acid;2-chloro-1-methoxy-4-methylbenzene (CID 156719280) is 2-[3-[[2-[[(2E,7E,9Z)-10-amino-6-methyl-9-(methyliminomethyl)deca-2,7,9-trienoyl]amino]acetyl]amino]-2,2-dimethylpropanoyl]oxy-4-methylpentanoic acid;2-chloro-1-methoxy-4-methylbenzene.
What is the SMILES notation for 2-[3-[[2-[[(2E,7E,9Z)-10-amino-6-methyl-9-(methyliminomethyl)deca-2,7,9-trienoyl]amino]acetyl]amino]-2,2-dimethylpropanoyl]oxy-4-methylpentanoic acid;2-chloro-1-methoxy-4-methylbenzene?
The canonical SMILES for 2-[3-[[2-[[(2E,7E,9Z)-10-amino-6-methyl-9-(methyliminomethyl)deca-2,7,9-trienoyl]amino]acetyl]amino]-2,2-dimethylpropanoyl]oxy-4-methylpentanoic acid;2-chloro-1-methoxy-4-methylbenzene is C/N=C/C(=C\N)/C=C/C(C)CC/C=C/C(=O)NCC(=O)NCC(C)(C)C(=O)OC(CC(C)C)C(=O)O.COc1ccc(C)cc1Cl.
What is the InChIKey of 2-[3-[[2-[[(2E,7E,9Z)-10-amino-6-methyl-9-(methyliminomethyl)deca-2,7,9-trienoyl]amino]acetyl]amino]-2,2-dimethylpropanoyl]oxy-4-methylpentanoic acid;2-chloro-1-methoxy-4-methylbenzene?
The InChIKey is JXORMKBKOFJBFV-LQPTVORDSA-N. The full InChI is InChI=1S/C26H42N4O6.C8H9ClO/c1-18(2)13-21(24(33)34)36-25(35)26(4,5)17-30-23(32)16-29-22(31)10-8-7-9-19(3)11-12-20(14-27)15-28-6;1-6-3-4-8(10-2)7(9)5-6/h8,10-12,14-15,18-19,21H,7,9,13,16-17,27H2,1-6H3,(H,29,31)(H,30,32)(H,33,34);3-5H,1-2H3/b10-8+,12-11+,20-14-,28-15+;.
What are the key properties of 2-[3-[[2-[[(2E,7E,9Z)-10-amino-6-methyl-9-(methyliminomethyl)deca-2,7,9-trienoyl]amino]acetyl]amino]-2,2-dimethylpropanoyl]oxy-4-methylpentanoic acid;2-chloro-1-methoxy-4-methylbenzene?
2-[3-[[2-[[(2E,7E,9Z)-10-amino-6-methyl-9-(methyliminomethyl)deca-2,7,9-trienoyl]amino]acetyl]amino]-2,2-dimethylpropanoyl]oxy-4-methylpentanoic acid;2-chloro-1-methoxy-4-methylbenzene has a molecular weight of 663.26 g/mol, XLogP of 5.02, 17 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[2-[[(2E,7E,9Z)-10-amino-6-methyl-9-(methyliminomethyl)deca-2,7,9-trienoyl]amino]acetyl]amino]-2,2-dimethylpropanoyl]oxy-4-methylpentanoic acid;2-chloro-1-methoxy-4-methylbenzene is sourced from PubChem (CID 156719280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).