(3S,5R)-3-[[9-(4-methoxybutyl)xanthen-9-yl]methylcarbamoyl]-5-(3-methylbutylamino)piperidine-1-carboxylic acid

C31H43N3O5 — CID 90687434

IUPAC(3S,5R)-3-[[9-(4-methoxybutyl)xanthen-9-yl]methylcarbamoyl]-5-(3-methylbutylamino)piperidine-1-carboxylic acid
SMILESCOCCCCC1(CNC(=O)[C@H]2C[C@@H](NCCC(C)C)CN(C(=O)O)C2)c2ccccc2Oc2ccccc21
InChIInChI=1S/C31H43N3O5/c1-22(2)14-16-32-24-18-23(19-34(20-24)30(36)37)29(35)33-21-31(15-8-9-17-38-3)25-10-4-6-12-27(25)39-28-13-7-5-11-26(28)31/h4-7,10-13,22-24,32H,8-9,14-21H2,1-3H3,(H,33,35)(H,36,37)/t23-,24+/m0/s1
InChIKeyKTCCZFLTCCAFFI-BJKOFHAPSA-N
MW537.70 g/mol
LogP5.02
Rot. Bonds12

About (3S,5R)-3-[[9-(4-methoxybutyl)xanthen-9-yl]methylcarbamoyl]-5-(3-methylbutylamino)piperidine-1-carboxylic acid

(3S,5R)-3-[[9-(4-methoxybutyl)xanthen-9-yl]methylcarbamoyl]-5-(3-methylbutylamino)piperidine-1-carboxylic acid (PubChem CID 90687434) has the molecular formula C31H43N3O5 and a molecular weight of 537.70 g/mol. Its IUPAC name is (3S,5R)-3-[[9-(4-methoxybutyl)xanthen-9-yl]methylcarbamoyl]-5-(3-methylbutylamino)piperidine-1-carboxylic acid.

Molecular Properties

Compound Name(3S,5R)-3-[[9-(4-methoxybutyl)xanthen-9-yl]methylcarbamoyl]-5-(3-methylbutylamino)piperidine-1-carboxylic acid
PubChem CID90687434
Molecular FormulaC31H43N3O5
Molecular Weight537.70 g/mol
Exact Mass537.32
IUPAC Name(3S,5R)-3-[[9-(4-methoxybutyl)xanthen-9-yl]methylcarbamoyl]-5-(3-methylbutylamino)piperidine-1-carboxylic acid
SMILESCOCCCCC1(CNC(=O)[C@H]2C[C@@H](NCCC(C)C)CN(C(=O)O)C2)c2ccccc2Oc2ccccc21
InChIInChI=1S/C31H43N3O5/c1-22(2)14-16-32-24-18-23(19-34(20-24)30(36)37)29(35)33-21-31(15-8-9-17-38-3)25-10-4-6-12-27(25)39-28-13-7-5-11-26(28)31/h4-7,10-13,22-24,32H,8-9,14-21H2,1-3H3,(H,33,35)(H,36,37)/t23-,24+/m0/s1
InChIKeyKTCCZFLTCCAFFI-BJKOFHAPSA-N
XLogP5.02
TPSA100.13 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.70
LogP ≤ 55.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

5-N-cyclopropyl-3-N-[[9-(4-methoxybutyl)xanthen-9-yl]methyl]-1-methyl-5-N-(3-methylbutyl)piperidine-3,5-dicarboxamide
CID 143321756
tert-butyl (3R,5S)-3-[[(2R)-1-hydroxy-4-methylpentan-2-yl]carbamoyl]-5-[[9-(4-methoxybutyl)xanthen-9-yl]methylcarbamoyl]piperidine-1-carboxylate
CID 69238020
ethanamine;1-fluoro-N-[[9-(4-methoxybutyl)xanthen-9-yl]methyl]piperidine-3-carboxamide
CID 143321846
5-[(4-cyanophenyl)sulfanylamino]-1-fluoro-N-[[9-(4-methoxybutyl)xanthen-9-yl]methyl]piperidine-3-carboxamide
CID 143321786
tert-butyl (3R,5S)-3-[ethyl-[(5-methoxy-2-pyridinyl)methyl]carbamoyl]-5-[[9-(4-methoxybutyl)xanthen-9-yl]methylcarbamoyl]piperidine-1-carboxylate
CID 69235466
5-amino-N-[[9-(4-methoxybutyl)xanthen-9-yl]methyl]piperidine-3-carboxamide;ethane;methanol;molecular hydrogen;1,2,3,5-tetramethylbenzene;hydrate;hydrofluoride
CID 143321838
9H-fluoren-9-ylmethyl (3R,5S)-3-amino-5-[[9-(3-ethoxypropyl)xanthen-9-yl]methylcarbamoyl]piperidine-1-carboxylate;hydrochloride
CID 159885017
1-[3-(3-methylbutylamino)-5-phenylpiperidin-1-yl]ethanone
CID 83995765
(3S,5R)-3-[[1-(4-methoxybutyl)indole-2-carbonyl]-(2-methylpropyl)amino]-5-(morpholine-4-carbonyl)piperidine-1-carboxylic acid
CID 67321082
(3S,5R)-3-[[4-bromo-1-(4-methoxybutyl)imidazole-2-carbonyl]-(2-methylpropyl)amino]-5-(morpholine-4-carbonyl)piperidine-1-carboxylic acid
CID 68826070
(3S,5R)-3-[[1-(4-methoxybutyl)-5-(2-methoxyphenyl)pyrrole-2-carbonyl]-(2-methylpropyl)amino]-5-(morpholine-4-carbonyl)piperidine-1-carboxylic acid
CID 70872282
(3R,5S)-3-(tert-butylcarbamoyl)-5-[[6-fluoro-1-(4-methoxybutyl)benzimidazole-2-carbonyl]-(2-methylpropyl)amino]piperidine-1-carboxylic acid
CID 67321960

Frequently Asked Questions

What is the IUPAC name of (3S,5R)-3-[[9-(4-methoxybutyl)xanthen-9-yl]methylcarbamoyl]-5-(3-methylbutylamino)piperidine-1-carboxylic acid?
The IUPAC name of (3S,5R)-3-[[9-(4-methoxybutyl)xanthen-9-yl]methylcarbamoyl]-5-(3-methylbutylamino)piperidine-1-carboxylic acid (CID 90687434) is (3S,5R)-3-[[9-(4-methoxybutyl)xanthen-9-yl]methylcarbamoyl]-5-(3-methylbutylamino)piperidine-1-carboxylic acid.
What is the SMILES notation for (3S,5R)-3-[[9-(4-methoxybutyl)xanthen-9-yl]methylcarbamoyl]-5-(3-methylbutylamino)piperidine-1-carboxylic acid?
The canonical SMILES for (3S,5R)-3-[[9-(4-methoxybutyl)xanthen-9-yl]methylcarbamoyl]-5-(3-methylbutylamino)piperidine-1-carboxylic acid is COCCCCC1(CNC(=O)[C@H]2C[C@@H](NCCC(C)C)CN(C(=O)O)C2)c2ccccc2Oc2ccccc21.
What is the InChIKey of (3S,5R)-3-[[9-(4-methoxybutyl)xanthen-9-yl]methylcarbamoyl]-5-(3-methylbutylamino)piperidine-1-carboxylic acid?
The InChIKey is KTCCZFLTCCAFFI-BJKOFHAPSA-N. The full InChI is InChI=1S/C31H43N3O5/c1-22(2)14-16-32-24-18-23(19-34(20-24)30(36)37)29(35)33-21-31(15-8-9-17-38-3)25-10-4-6-12-27(25)39-28-13-7-5-11-26(28)31/h4-7,10-13,22-24,32H,8-9,14-21H2,1-3H3,(H,33,35)(H,36,37)/t23-,24+/m0/s1.
What are the key properties of (3S,5R)-3-[[9-(4-methoxybutyl)xanthen-9-yl]methylcarbamoyl]-5-(3-methylbutylamino)piperidine-1-carboxylic acid?
(3S,5R)-3-[[9-(4-methoxybutyl)xanthen-9-yl]methylcarbamoyl]-5-(3-methylbutylamino)piperidine-1-carboxylic acid has a molecular weight of 537.70 g/mol, XLogP of 5.02, 12 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5R)-3-[[9-(4-methoxybutyl)xanthen-9-yl]methylcarbamoyl]-5-(3-methylbutylamino)piperidine-1-carboxylic acid is sourced from PubChem (CID 90687434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).