(1S)-3-[4-[(E)-3-[amino(methyl)amino]-4-[methyl(phenylmethoxycarbonyl)amino]but-2-en-2-yl]phenoxy]cyclohexane-1-carboxylic acid

C27H35N3O5 — CID 166853643

IUPAC(1S)-3-[4-[(E)-3-[amino(methyl)amino]-4-[methyl(phenylmethoxycarbonyl)amino]but-2-en-2-yl]phenoxy]cyclohexane-1-carboxylic acid
SMILESC/C(=C(/CN(C)C(=O)OCc1ccccc1)N(C)N)c1ccc(OC2CCC[C@H](C(=O)O)C2)cc1
InChIInChI=1S/C27H35N3O5/c1-19(21-12-14-23(15-13-21)35-24-11-7-10-22(16-24)26(31)32)25(30(3)28)17-29(2)27(33)34-18-20-8-5-4-6-9-20/h4-6,8-9,12-15,22,24H,7,10-11,16-18,28H2,1-3H3,(H,31,32)/b25-19+/t22-,24?/m0/s1
InChIKeySQHSLJQQLAYSQH-OLWZJACVSA-N
MW481.59 g/mol
LogP4.51
Rot. Bonds9

About (1S)-3-[4-[(E)-3-[amino(methyl)amino]-4-[methyl(phenylmethoxycarbonyl)amino]but-2-en-2-yl]phenoxy]cyclohexane-1-carboxylic acid

(1S)-3-[4-[(E)-3-[amino(methyl)amino]-4-[methyl(phenylmethoxycarbonyl)amino]but-2-en-2-yl]phenoxy]cyclohexane-1-carboxylic acid (PubChem CID 166853643) has the molecular formula C27H35N3O5 and a molecular weight of 481.59 g/mol. Its IUPAC name is (1S)-3-[4-[(E)-3-[amino(methyl)amino]-4-[methyl(phenylmethoxycarbonyl)amino]but-2-en-2-yl]phenoxy]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name(1S)-3-[4-[(E)-3-[amino(methyl)amino]-4-[methyl(phenylmethoxycarbonyl)amino]but-2-en-2-yl]phenoxy]cyclohexane-1-carboxylic acid
PubChem CID166853643
Molecular FormulaC27H35N3O5
Molecular Weight481.59 g/mol
Exact Mass481.26
IUPAC Name(1S)-3-[4-[(E)-3-[amino(methyl)amino]-4-[methyl(phenylmethoxycarbonyl)amino]but-2-en-2-yl]phenoxy]cyclohexane-1-carboxylic acid
SMILESC/C(=C(/CN(C)C(=O)OCc1ccccc1)N(C)N)c1ccc(OC2CCC[C@H](C(=O)O)C2)cc1
InChIInChI=1S/C27H35N3O5/c1-19(21-12-14-23(15-13-21)35-24-11-7-10-22(16-24)26(31)32)25(30(3)28)17-29(2)27(33)34-18-20-8-5-4-6-9-20/h4-6,8-9,12-15,22,24H,7,10-11,16-18,28H2,1-3H3,(H,31,32)/b25-19+/t22-,24?/m0/s1
InChIKeySQHSLJQQLAYSQH-OLWZJACVSA-N
XLogP4.51
TPSA105.33 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.59
LogP ≤ 54.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

trans-(1S,3S)-3-[[6-[3-methyl-4-[[methyl(phenylmethoxycarbonyl)amino]methyl]-1,2-oxazol-5-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid
CID 155153823
3-[(Z)-3-amino-2-[amino(methyl)amino]-3-(4-cyclohexyloxyphenyl)prop-2-enyl]-1-benzyl-1-methylurea
CID 155007802
trans-(1S,3S)-3-[[2-methyl-6-[3-methyl-4-[[methyl(phenylmethoxycarbonyl)amino]methyl]-1,2-oxazol-5-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid
CID 151212977
N-[(Z)-3-amino-2-[amino(methyl)amino]-3-(4-cyclohexyloxyphenyl)prop-2-enyl]cyclopentanecarboxamide
CID 155007816
1-[2-[methyl(phenylmethoxycarbonyl)amino]acetyl]piperidine-4-carboxylic acid
CID 156620036
trans-(1S,3S)-3-[4-[4-[[2-cyclopropylethyl(methyl)carbamoyl]oxymethyl]-3-methyl-1,2-oxazol-5-yl]phenoxy]cyclohexane-1-carboxylic acid
CID 155180601
trans-(1S,3S)-3-[4-[5-[[cyclopropylmethyl(methyl)carbamoyl]oxymethyl]-1-methylpyrazol-4-yl]phenoxy]cyclohexane-1-carboxylic acid
CID 155151283
trans-(1S,3S)-3-phenylmethoxycarbonylcyclohexane-1-carboxylic acid
CID 68554309
trans-(1S,3S)-3-[4-[1-methyl-5-(2-phenylethyl)triazol-4-yl]phenoxy]cyclohexane-1-carboxylic acid
CID 163426319
[(Z)-2-amino-3-(N-amino-4-cyclohexyloxyanilino)prop-2-enyl] N-benzyl-N-methylcarbamate
CID 166853599
benzyl N-cyclopropyloxy-N-methylcarbamate
CID 169312845
methyl 2-[methyl-[2-[methyl-[2-[methyl-[2-[methyl(phenylmethoxycarbonyl)amino]acetyl]amino]acetyl]amino]acetyl]amino]acetate
CID 177128218

Frequently Asked Questions

What is the IUPAC name of (1S)-3-[4-[(E)-3-[amino(methyl)amino]-4-[methyl(phenylmethoxycarbonyl)amino]but-2-en-2-yl]phenoxy]cyclohexane-1-carboxylic acid?
The IUPAC name of (1S)-3-[4-[(E)-3-[amino(methyl)amino]-4-[methyl(phenylmethoxycarbonyl)amino]but-2-en-2-yl]phenoxy]cyclohexane-1-carboxylic acid (CID 166853643) is (1S)-3-[4-[(E)-3-[amino(methyl)amino]-4-[methyl(phenylmethoxycarbonyl)amino]but-2-en-2-yl]phenoxy]cyclohexane-1-carboxylic acid.
What is the SMILES notation for (1S)-3-[4-[(E)-3-[amino(methyl)amino]-4-[methyl(phenylmethoxycarbonyl)amino]but-2-en-2-yl]phenoxy]cyclohexane-1-carboxylic acid?
The canonical SMILES for (1S)-3-[4-[(E)-3-[amino(methyl)amino]-4-[methyl(phenylmethoxycarbonyl)amino]but-2-en-2-yl]phenoxy]cyclohexane-1-carboxylic acid is C/C(=C(/CN(C)C(=O)OCc1ccccc1)N(C)N)c1ccc(OC2CCC[C@H](C(=O)O)C2)cc1.
What is the InChIKey of (1S)-3-[4-[(E)-3-[amino(methyl)amino]-4-[methyl(phenylmethoxycarbonyl)amino]but-2-en-2-yl]phenoxy]cyclohexane-1-carboxylic acid?
The InChIKey is SQHSLJQQLAYSQH-OLWZJACVSA-N. The full InChI is InChI=1S/C27H35N3O5/c1-19(21-12-14-23(15-13-21)35-24-11-7-10-22(16-24)26(31)32)25(30(3)28)17-29(2)27(33)34-18-20-8-5-4-6-9-20/h4-6,8-9,12-15,22,24H,7,10-11,16-18,28H2,1-3H3,(H,31,32)/b25-19+/t22-,24?/m0/s1.
What are the key properties of (1S)-3-[4-[(E)-3-[amino(methyl)amino]-4-[methyl(phenylmethoxycarbonyl)amino]but-2-en-2-yl]phenoxy]cyclohexane-1-carboxylic acid?
(1S)-3-[4-[(E)-3-[amino(methyl)amino]-4-[methyl(phenylmethoxycarbonyl)amino]but-2-en-2-yl]phenoxy]cyclohexane-1-carboxylic acid has a molecular weight of 481.59 g/mol, XLogP of 4.51, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-3-[4-[(E)-3-[amino(methyl)amino]-4-[methyl(phenylmethoxycarbonyl)amino]but-2-en-2-yl]phenoxy]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 166853643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).