(3R,6S)-6-[[(2R)-2-(methylamino)propanoyl]amino]-5-oxo-N-(1,2,3,4-tetrahydronaphthalen-1-yl)-2,3,6,7,8,8a-hexahydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxamide

C22H30N4O3S — CID 59415599

IUPAC(3R,6S)-6-[[(2R)-2-(methylamino)propanoyl]amino]-5-oxo-N-(1,2,3,4-tetrahydronaphthalen-1-yl)-2,3,6,7,8,8a-hexahydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxamide
SMILESCN[C@H](C)C(=O)N[C@H]1CCC2SC[C@@H](C(=O)NC3CCCc4ccccc43)N2C1=O
InChIInChI=1S/C22H30N4O3S/c1-13(23-2)20(27)25-17-10-11-19-26(22(17)29)18(12-30-19)21(28)24-16-9-5-7-14-6-3-4-8-15(14)16/h3-4,6,8,13,16-19,23H,5,7,9-12H2,1-2H3,(H,24,28)(H,25,27)/t13-,16?,17+,18+,19?/m1/s1
InChIKeyXZSVLJUAWKGKNQ-YIBYWOEXSA-N
MW430.57 g/mol
LogP1.34
Rot. Bonds5

About (3R,6S)-6-[[(2R)-2-(methylamino)propanoyl]amino]-5-oxo-N-(1,2,3,4-tetrahydronaphthalen-1-yl)-2,3,6,7,8,8a-hexahydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxamide

(3R,6S)-6-[[(2R)-2-(methylamino)propanoyl]amino]-5-oxo-N-(1,2,3,4-tetrahydronaphthalen-1-yl)-2,3,6,7,8,8a-hexahydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxamide (PubChem CID 59415599) has the molecular formula C22H30N4O3S and a molecular weight of 430.57 g/mol. Its IUPAC name is (3R,6S)-6-[[(2R)-2-(methylamino)propanoyl]amino]-5-oxo-N-(1,2,3,4-tetrahydronaphthalen-1-yl)-2,3,6,7,8,8a-hexahydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxamide.

Molecular Properties

Compound Name(3R,6S)-6-[[(2R)-2-(methylamino)propanoyl]amino]-5-oxo-N-(1,2,3,4-tetrahydronaphthalen-1-yl)-2,3,6,7,8,8a-hexahydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxamide
PubChem CID59415599
Molecular FormulaC22H30N4O3S
Molecular Weight430.57 g/mol
Exact Mass430.20
IUPAC Name(3R,6S)-6-[[(2R)-2-(methylamino)propanoyl]amino]-5-oxo-N-(1,2,3,4-tetrahydronaphthalen-1-yl)-2,3,6,7,8,8a-hexahydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxamide
SMILESCN[C@H](C)C(=O)N[C@H]1CCC2SC[C@@H](C(=O)NC3CCCc4ccccc43)N2C1=O
InChIInChI=1S/C22H30N4O3S/c1-13(23-2)20(27)25-17-10-11-19-26(22(17)29)18(12-30-19)21(28)24-16-9-5-7-14-6-3-4-8-15(14)16/h3-4,6,8,13,16-19,23H,5,7,9-12H2,1-2H3,(H,24,28)(H,25,27)/t13-,16?,17+,18+,19?/m1/s1
InChIKeyXZSVLJUAWKGKNQ-YIBYWOEXSA-N
XLogP1.34
TPSA90.54 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.57
LogP ≤ 51.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (3R,6S)-6-[[(2R)-2-(methylamino)propanoyl]amino]-5-oxo-N-(1,2,3,4-tetrahydronaphthalen-1-yl)-2,3,6,7,8,8a-hexahydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxamide with MolForge

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Related Compounds

formic acid;(4S)-4-[[(2S)-2-(methylamino)propanoyl]amino]-5-oxo-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-2,3,4,7,8,9,10,10a-octahydropyrido[2,1-b][1,3]thiazepine-7-carboxamide
CID 146026924
tert-butyl N-[1-oxo-1-[[5-oxo-3-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)-2,3,6,7,8,8a-hexahydro-[1,3]thiazolo[3,2-a]pyridin-6-yl]amino]propan-2-yl]carbamate
CID 123309408
tert-butyl N-[5-oxo-3-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)-2,3,6,7,8,8a-hexahydro-[1,3]thiazolo[3,2-a]pyridin-6-yl]carbamate
CID 68760399
methyl N-[1-[[(4S,10aS)-5-oxo-7-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-2,3,4,7,8,9,10,10a-octahydropyrido[2,1-b][1,3]thiazepin-4-yl]amino]-1-oxopropan-2-yl]carbamate
CID 138596122
(8R)-1-acetyl-5-[[(2S)-2-(methylamino)propanoyl]amino]-6-oxo-N-(1,2,3,4-tetrahydronaphthalen-1-yl)-2,3,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,3]diazocine-8-carboxamide
CID 166723351
1-acetyl-5-[[(2S)-2-(methylamino)propanoyl]amino]-6-oxo-N-(1,2,3,4-tetrahydronaphthalen-1-yl)-2,3,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,3]diazocine-8-carboxamide
CID 144636491
(4S,9aR)-4-[[(2S)-2-(methylamino)propanoyl]amino]-5-oxo-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-1,2,3,4,7,8,9,9a-octahydropyrrolo[1,2-a][1,3]diazepine-7-carboxamide;formic acid
CID 146026932
tert-butyl N-[(2S)-1-[[(4S,9aS)-5-oxo-7-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-3,4,7,8,9,9a-hexahydro-2H-pyrrolo[2,1-b][1,3]thiazepin-4-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate
CID 126706328
(2R,3S,8aS)-2-methyl-3-[[(2S)-2-(methylamino)propanoyl]amino]-4-oxo-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]-2,3,6,7,8,8a-hexahydropyrrolo[2,1-b][1,3]oxazine-6-carboxamide
CID 146026949
(2S)-2-(methylamino)-N-[(3S)-2-oxo-1-[2-oxo-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl]piperidin-3-yl]propanamide
CID 59415482
2-(methylamino)-N-[2-oxo-1-[2-oxo-2-(1,2,3,4-tetrahydronaphthalen-1-ylamino)ethyl]piperidin-3-yl]propanamide
CID 68760408
(4S)-8,8-diethyl-4-[[(2S)-2-(methylamino)propanoyl]amino]-5-oxo-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]oxazepine-7-carboxamide
CID 166818204

Frequently Asked Questions

What is the IUPAC name of (3R,6S)-6-[[(2R)-2-(methylamino)propanoyl]amino]-5-oxo-N-(1,2,3,4-tetrahydronaphthalen-1-yl)-2,3,6,7,8,8a-hexahydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxamide?
The IUPAC name of (3R,6S)-6-[[(2R)-2-(methylamino)propanoyl]amino]-5-oxo-N-(1,2,3,4-tetrahydronaphthalen-1-yl)-2,3,6,7,8,8a-hexahydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxamide (CID 59415599) is (3R,6S)-6-[[(2R)-2-(methylamino)propanoyl]amino]-5-oxo-N-(1,2,3,4-tetrahydronaphthalen-1-yl)-2,3,6,7,8,8a-hexahydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxamide.
What is the SMILES notation for (3R,6S)-6-[[(2R)-2-(methylamino)propanoyl]amino]-5-oxo-N-(1,2,3,4-tetrahydronaphthalen-1-yl)-2,3,6,7,8,8a-hexahydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxamide?
The canonical SMILES for (3R,6S)-6-[[(2R)-2-(methylamino)propanoyl]amino]-5-oxo-N-(1,2,3,4-tetrahydronaphthalen-1-yl)-2,3,6,7,8,8a-hexahydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxamide is CN[C@H](C)C(=O)N[C@H]1CCC2SC[C@@H](C(=O)NC3CCCc4ccccc43)N2C1=O.
What is the InChIKey of (3R,6S)-6-[[(2R)-2-(methylamino)propanoyl]amino]-5-oxo-N-(1,2,3,4-tetrahydronaphthalen-1-yl)-2,3,6,7,8,8a-hexahydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxamide?
The InChIKey is XZSVLJUAWKGKNQ-YIBYWOEXSA-N. The full InChI is InChI=1S/C22H30N4O3S/c1-13(23-2)20(27)25-17-10-11-19-26(22(17)29)18(12-30-19)21(28)24-16-9-5-7-14-6-3-4-8-15(14)16/h3-4,6,8,13,16-19,23H,5,7,9-12H2,1-2H3,(H,24,28)(H,25,27)/t13-,16?,17+,18+,19?/m1/s1.
What are the key properties of (3R,6S)-6-[[(2R)-2-(methylamino)propanoyl]amino]-5-oxo-N-(1,2,3,4-tetrahydronaphthalen-1-yl)-2,3,6,7,8,8a-hexahydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxamide?
(3R,6S)-6-[[(2R)-2-(methylamino)propanoyl]amino]-5-oxo-N-(1,2,3,4-tetrahydronaphthalen-1-yl)-2,3,6,7,8,8a-hexahydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxamide has a molecular weight of 430.57 g/mol, XLogP of 1.34, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,6S)-6-[[(2R)-2-(methylamino)propanoyl]amino]-5-oxo-N-(1,2,3,4-tetrahydronaphthalen-1-yl)-2,3,6,7,8,8a-hexahydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxamide is sourced from PubChem (CID 59415599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).