2-[(2R,4S)-4-[methyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]oxan-2-yl]-N-(2-morpholin-4-ylethyl)-1,3-thiazole-4-carboxamide

C29H48N6O5S — CID 122193414

IUPAC2-[(2R,4S)-4-[methyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]oxan-2-yl]-N-(2-morpholin-4-ylethyl)-1,3-thiazole-4-carboxamide
SMILESCC[C@H](C)[C@H](NC(=O)[C@H]1CCCCN1C)C(=O)N(C)[C@H]1CCO[C@@H](c2nc(C(=O)NCCN3CCOCC3)cs2)C1
InChIInChI=1S/C29H48N6O5S/c1-5-20(2)25(32-27(37)23-8-6-7-11-33(23)3)29(38)34(4)21-9-15-40-24(18-21)28-31-22(19-41-28)26(36)30-10-12-35-13-16-39-17-14-35/h19-21,23-25H,5-18H2,1-4H3,(H,30,36)(H,32,37)/t20-,21-,23+,24+,25-/m0/s1
InChIKeyLSOSABOBFASIOO-OKTSJHIDSA-N
MW592.81 g/mol
LogP1.90
Rot. Bonds11

About 2-[(2R,4S)-4-[methyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]oxan-2-yl]-N-(2-morpholin-4-ylethyl)-1,3-thiazole-4-carboxamide

2-[(2R,4S)-4-[methyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]oxan-2-yl]-N-(2-morpholin-4-ylethyl)-1,3-thiazole-4-carboxamide (PubChem CID 122193414) has the molecular formula C29H48N6O5S and a molecular weight of 592.81 g/mol. Its IUPAC name is 2-[(2R,4S)-4-[methyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]oxan-2-yl]-N-(2-morpholin-4-ylethyl)-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound Name2-[(2R,4S)-4-[methyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]oxan-2-yl]-N-(2-morpholin-4-ylethyl)-1,3-thiazole-4-carboxamide
PubChem CID122193414
Molecular FormulaC29H48N6O5S
Molecular Weight592.81 g/mol
Exact Mass592.34
IUPAC Name2-[(2R,4S)-4-[methyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]oxan-2-yl]-N-(2-morpholin-4-ylethyl)-1,3-thiazole-4-carboxamide
SMILESCC[C@H](C)[C@H](NC(=O)[C@H]1CCCCN1C)C(=O)N(C)[C@H]1CCO[C@@H](c2nc(C(=O)NCCN3CCOCC3)cs2)C1
InChIInChI=1S/C29H48N6O5S/c1-5-20(2)25(32-27(37)23-8-6-7-11-33(23)3)29(38)34(4)21-9-15-40-24(18-21)28-31-22(19-41-28)26(36)30-10-12-35-13-16-39-17-14-35/h19-21,23-25H,5-18H2,1-4H3,(H,30,36)(H,32,37)/t20-,21-,23+,24+,25-/m0/s1
InChIKeyLSOSABOBFASIOO-OKTSJHIDSA-N
XLogP1.90
TPSA116.34 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500592.81
LogP ≤ 51.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 2-[(2R,4S)-4-[methyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]oxan-2-yl]-N-(2-morpholin-4-ylethyl)-1,3-thiazole-4-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(2R,4S)-4-[methyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]oxan-2-yl]-N-(2-morpholin-4-ylethyl)-1,3-thiazole-4-carboxamide?
The IUPAC name of 2-[(2R,4S)-4-[methyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]oxan-2-yl]-N-(2-morpholin-4-ylethyl)-1,3-thiazole-4-carboxamide (CID 122193414) is 2-[(2R,4S)-4-[methyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]oxan-2-yl]-N-(2-morpholin-4-ylethyl)-1,3-thiazole-4-carboxamide.
What is the SMILES notation for 2-[(2R,4S)-4-[methyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]oxan-2-yl]-N-(2-morpholin-4-ylethyl)-1,3-thiazole-4-carboxamide?
The canonical SMILES for 2-[(2R,4S)-4-[methyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]oxan-2-yl]-N-(2-morpholin-4-ylethyl)-1,3-thiazole-4-carboxamide is CC[C@H](C)[C@H](NC(=O)[C@H]1CCCCN1C)C(=O)N(C)[C@H]1CCO[C@@H](c2nc(C(=O)NCCN3CCOCC3)cs2)C1.
What is the InChIKey of 2-[(2R,4S)-4-[methyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]oxan-2-yl]-N-(2-morpholin-4-ylethyl)-1,3-thiazole-4-carboxamide?
The InChIKey is LSOSABOBFASIOO-OKTSJHIDSA-N. The full InChI is InChI=1S/C29H48N6O5S/c1-5-20(2)25(32-27(37)23-8-6-7-11-33(23)3)29(38)34(4)21-9-15-40-24(18-21)28-31-22(19-41-28)26(36)30-10-12-35-13-16-39-17-14-35/h19-21,23-25H,5-18H2,1-4H3,(H,30,36)(H,32,37)/t20-,21-,23+,24+,25-/m0/s1.
What are the key properties of 2-[(2R,4S)-4-[methyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]oxan-2-yl]-N-(2-morpholin-4-ylethyl)-1,3-thiazole-4-carboxamide?
2-[(2R,4S)-4-[methyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]oxan-2-yl]-N-(2-morpholin-4-ylethyl)-1,3-thiazole-4-carboxamide has a molecular weight of 592.81 g/mol, XLogP of 1.90, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R,4S)-4-[methyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]oxan-2-yl]-N-(2-morpholin-4-ylethyl)-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 122193414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).