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

C26H43N5O4S — CID 122193412

IUPAC2-[(2R,4S)-4-[methyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]oxan-2-yl]-N-propan-2-yl-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)NC(C)C)cs2)C1
InChIInChI=1S/C26H43N5O4S/c1-7-17(4)22(29-24(33)20-10-8-9-12-30(20)5)26(34)31(6)18-11-13-35-21(14-18)25-28-19(15-36-25)23(32)27-16(2)3/h15-18,20-22H,7-14H2,1-6H3,(H,27,32)(H,29,33)/t17-,18-,20+,21+,22-/m0/s1
InChIKeyPCKFUCTVSCNNGK-HJWIKWMHSA-N
MW521.73 g/mol
LogP2.97
Rot. Bonds9

About 2-[(2R,4S)-4-[methyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]oxan-2-yl]-N-propan-2-yl-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-propan-2-yl-1,3-thiazole-4-carboxamide (PubChem CID 122193412) has the molecular formula C26H43N5O4S and a molecular weight of 521.73 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-propan-2-yl-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-propan-2-yl-1,3-thiazole-4-carboxamide
PubChem CID122193412
Molecular FormulaC26H43N5O4S
Molecular Weight521.73 g/mol
Exact Mass521.30
IUPAC Name2-[(2R,4S)-4-[methyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]oxan-2-yl]-N-propan-2-yl-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)NC(C)C)cs2)C1
InChIInChI=1S/C26H43N5O4S/c1-7-17(4)22(29-24(33)20-10-8-9-12-30(20)5)26(34)31(6)18-11-13-35-21(14-18)25-28-19(15-36-25)23(32)27-16(2)3/h15-18,20-22H,7-14H2,1-6H3,(H,27,32)(H,29,33)/t17-,18-,20+,21+,22-/m0/s1
InChIKeyPCKFUCTVSCNNGK-HJWIKWMHSA-N
XLogP2.97
TPSA103.87 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.73
LogP ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-[(2R,4S)-4-[methyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]oxan-2-yl]-N-propan-2-yl-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-propan-2-yl-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-propan-2-yl-1,3-thiazole-4-carboxamide (CID 122193412) is 2-[(2R,4S)-4-[methyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]oxan-2-yl]-N-propan-2-yl-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-propan-2-yl-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-propan-2-yl-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)NC(C)C)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-propan-2-yl-1,3-thiazole-4-carboxamide?
The InChIKey is PCKFUCTVSCNNGK-HJWIKWMHSA-N. The full InChI is InChI=1S/C26H43N5O4S/c1-7-17(4)22(29-24(33)20-10-8-9-12-30(20)5)26(34)31(6)18-11-13-35-21(14-18)25-28-19(15-36-25)23(32)27-16(2)3/h15-18,20-22H,7-14H2,1-6H3,(H,27,32)(H,29,33)/t17-,18-,20+,21+,22-/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-propan-2-yl-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-propan-2-yl-1,3-thiazole-4-carboxamide has a molecular weight of 521.73 g/mol, XLogP of 2.97, 9 rotatable bonds, 2 hydrogen bond donors, and 7 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-propan-2-yl-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 122193412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).