(3S)-2-tert-butyl-3-[[2-(carbamoylamino)-5-piperidin-1-ylthiophene-3-carbonyl]amino]piperidine-1-carboxylic acid

C21H33N5O4S — CID 67077498

IUPAC(3S)-2-tert-butyl-3-[[2-(carbamoylamino)-5-piperidin-1-ylthiophene-3-carbonyl]amino]piperidine-1-carboxylic acid
SMILESCC(C)(C)C1[C@@H](NC(=O)c2cc(N3CCCCC3)sc2NC(N)=O)CCCN1C(=O)O
InChIInChI=1S/C21H33N5O4S/c1-21(2,3)16-14(8-7-11-26(16)20(29)30)23-17(27)13-12-15(25-9-5-4-6-10-25)31-18(13)24-19(22)28/h12,14,16H,4-11H2,1-3H3,(H,23,27)(H,29,30)(H3,22,24,28)/t14-,16?/m0/s1
InChIKeyPXCDRMHZDYXWQX-LBAUFKAWSA-N
MW451.59 g/mol
LogP3.52
Rot. Bonds4

About (3S)-2-tert-butyl-3-[[2-(carbamoylamino)-5-piperidin-1-ylthiophene-3-carbonyl]amino]piperidine-1-carboxylic acid

(3S)-2-tert-butyl-3-[[2-(carbamoylamino)-5-piperidin-1-ylthiophene-3-carbonyl]amino]piperidine-1-carboxylic acid (PubChem CID 67077498) has the molecular formula C21H33N5O4S and a molecular weight of 451.59 g/mol. Its IUPAC name is (3S)-2-tert-butyl-3-[[2-(carbamoylamino)-5-piperidin-1-ylthiophene-3-carbonyl]amino]piperidine-1-carboxylic acid.

Molecular Properties

Compound Name(3S)-2-tert-butyl-3-[[2-(carbamoylamino)-5-piperidin-1-ylthiophene-3-carbonyl]amino]piperidine-1-carboxylic acid
PubChem CID67077498
Molecular FormulaC21H33N5O4S
Molecular Weight451.59 g/mol
Exact Mass451.23
IUPAC Name(3S)-2-tert-butyl-3-[[2-(carbamoylamino)-5-piperidin-1-ylthiophene-3-carbonyl]amino]piperidine-1-carboxylic acid
SMILESCC(C)(C)C1[C@@H](NC(=O)c2cc(N3CCCCC3)sc2NC(N)=O)CCCN1C(=O)O
InChIInChI=1S/C21H33N5O4S/c1-21(2,3)16-14(8-7-11-26(16)20(29)30)23-17(27)13-12-15(25-9-5-4-6-10-25)31-18(13)24-19(22)28/h12,14,16H,4-11H2,1-3H3,(H,23,27)(H,29,30)(H3,22,24,28)/t14-,16?/m0/s1
InChIKeyPXCDRMHZDYXWQX-LBAUFKAWSA-N
XLogP3.52
TPSA128.00 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.59
LogP ≤ 53.52
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze (3S)-2-tert-butyl-3-[[2-(carbamoylamino)-5-piperidin-1-ylthiophene-3-carbonyl]amino]piperidine-1-carboxylic acid with MolForge

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Related Compounds

(3S)-2-tert-butyl-3-[[2-(carbamoylamino)-5-(3-methoxyphenyl)thiophene-3-carbonyl]amino]piperidine-1-carboxylic acid
CID 69270422
tert-butyl (3S)-3-[[5-bromo-2-(carbamoylamino)thiophene-3-carbonyl]amino]piperidine-1-carboxylate;(3S)-2-tert-butyl-3-[[2-(carbamoylamino)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophene-3-carbonyl]amino]piperidine-1-carboxylic acid
CID 87260218
N-(1-azabicyclo[2.2.2]octan-3-yl)-2-(carbamoylamino)-5-phenylthiophene-3-carboxamide
CID 75070149
2-(carbamoylamino)-5-(cyclohexanecarbonylamino)thiophene-3-carboxamide
CID 143129001
3-amino-N-cyclopropyl-5-pyrrolidin-1-ylthiophene-2-carboxamide
CID 103418986
2-tert-butyl-3-[[5-[2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyridine-3-carbonyl]amino]pyrrolidine-1-carboxylic acid
CID 118104854
3-amino-N-cyclopropyl-5-(4-methylazepan-1-yl)thiophene-2-carboxamide
CID 103422093
3-[(2,5-dimethylthiophene-3-carbonyl)amino]cyclohexane-1-carboxylic acid
CID 55147878
2-tert-butyl-3-[(5-cyano-1H-pyrrolo[2,3-b]pyridin-4-yl)amino]piperidine-1-carboxylic acid
CID 155253888
2-tert-butyl-3-[(4-cyclohexyl-2,3-dihydroquinoxaline-1-carbonyl)amino]pyrrolidine-1-carboxylic acid
CID 170439603
(2S)-2-tert-butyl-3-hydroxypyrrolidine-1-carboxylic acid
CID 66906808
2-(carbamoylamino)-5-(4-fluorophenyl)-N-[(3S)-piperidin-3-yl]thiophene-3-carboxamide
CID 11349000

Frequently Asked Questions

What is the IUPAC name of (3S)-2-tert-butyl-3-[[2-(carbamoylamino)-5-piperidin-1-ylthiophene-3-carbonyl]amino]piperidine-1-carboxylic acid?
The IUPAC name of (3S)-2-tert-butyl-3-[[2-(carbamoylamino)-5-piperidin-1-ylthiophene-3-carbonyl]amino]piperidine-1-carboxylic acid (CID 67077498) is (3S)-2-tert-butyl-3-[[2-(carbamoylamino)-5-piperidin-1-ylthiophene-3-carbonyl]amino]piperidine-1-carboxylic acid.
What is the SMILES notation for (3S)-2-tert-butyl-3-[[2-(carbamoylamino)-5-piperidin-1-ylthiophene-3-carbonyl]amino]piperidine-1-carboxylic acid?
The canonical SMILES for (3S)-2-tert-butyl-3-[[2-(carbamoylamino)-5-piperidin-1-ylthiophene-3-carbonyl]amino]piperidine-1-carboxylic acid is CC(C)(C)C1[C@@H](NC(=O)c2cc(N3CCCCC3)sc2NC(N)=O)CCCN1C(=O)O.
What is the InChIKey of (3S)-2-tert-butyl-3-[[2-(carbamoylamino)-5-piperidin-1-ylthiophene-3-carbonyl]amino]piperidine-1-carboxylic acid?
The InChIKey is PXCDRMHZDYXWQX-LBAUFKAWSA-N. The full InChI is InChI=1S/C21H33N5O4S/c1-21(2,3)16-14(8-7-11-26(16)20(29)30)23-17(27)13-12-15(25-9-5-4-6-10-25)31-18(13)24-19(22)28/h12,14,16H,4-11H2,1-3H3,(H,23,27)(H,29,30)(H3,22,24,28)/t14-,16?/m0/s1.
What are the key properties of (3S)-2-tert-butyl-3-[[2-(carbamoylamino)-5-piperidin-1-ylthiophene-3-carbonyl]amino]piperidine-1-carboxylic acid?
(3S)-2-tert-butyl-3-[[2-(carbamoylamino)-5-piperidin-1-ylthiophene-3-carbonyl]amino]piperidine-1-carboxylic acid has a molecular weight of 451.59 g/mol, XLogP of 3.52, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-2-tert-butyl-3-[[2-(carbamoylamino)-5-piperidin-1-ylthiophene-3-carbonyl]amino]piperidine-1-carboxylic acid is sourced from PubChem (CID 67077498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).