2-[(3S,5R)-2,6-dimethyl-5-[[(2S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]-(2-methylpropyl)amino]heptan-3-yl]-N-[(4S,6S)-2,6,8-trimethyl-7-oxononan-4-yl]-1,3-thiazole-4-carboxamide

C42H75N5O4S — CID 59197798

IUPAC2-[(3S,5R)-2,6-dimethyl-5-[[(2S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]-(2-methylpropyl)amino]heptan-3-yl]-N-[(4S,6S)-2,6,8-trimethyl-7-oxononan-4-yl]-1,3-thiazole-4-carboxamide
SMILESCCC(C)[C@H](NC(=O)[C@H]1CCCCN1C)C(=O)N(CC(C)C)[C@H](C[C@H](c1nc(C(=O)N[C@@H](CC(C)C)C[C@H](C)C(=O)C(C)C)cs1)C(C)C)C(C)C
InChIInChI=1S/C42H75N5O4S/c1-15-30(12)37(45-40(50)35-18-16-17-19-46(35)14)42(51)47(23-26(4)5)36(28(8)9)22-33(27(6)7)41-44-34(24-52-41)39(49)43-32(20-25(2)3)21-31(13)38(48)29(10)11/h24-33,35-37H,15-23H2,1-14H3,(H,43,49)(H,45,50)/t30?,31-,32-,33-,35+,36+,37-/m0/s1
InChIKeySPAJVIGQUQIMEM-JUMWGIEHSA-N
MW746.16 g/mol
LogP8.19
Rot. Bonds21

About 2-[(3S,5R)-2,6-dimethyl-5-[[(2S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]-(2-methylpropyl)amino]heptan-3-yl]-N-[(4S,6S)-2,6,8-trimethyl-7-oxononan-4-yl]-1,3-thiazole-4-carboxamide

2-[(3S,5R)-2,6-dimethyl-5-[[(2S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]-(2-methylpropyl)amino]heptan-3-yl]-N-[(4S,6S)-2,6,8-trimethyl-7-oxononan-4-yl]-1,3-thiazole-4-carboxamide (PubChem CID 59197798) has the molecular formula C42H75N5O4S and a molecular weight of 746.16 g/mol. Its IUPAC name is 2-[(3S,5R)-2,6-dimethyl-5-[[(2S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]-(2-methylpropyl)amino]heptan-3-yl]-N-[(4S,6S)-2,6,8-trimethyl-7-oxononan-4-yl]-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound Name2-[(3S,5R)-2,6-dimethyl-5-[[(2S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]-(2-methylpropyl)amino]heptan-3-yl]-N-[(4S,6S)-2,6,8-trimethyl-7-oxononan-4-yl]-1,3-thiazole-4-carboxamide
PubChem CID59197798
Molecular FormulaC42H75N5O4S
Molecular Weight746.16 g/mol
Exact Mass745.55
IUPAC Name2-[(3S,5R)-2,6-dimethyl-5-[[(2S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]-(2-methylpropyl)amino]heptan-3-yl]-N-[(4S,6S)-2,6,8-trimethyl-7-oxononan-4-yl]-1,3-thiazole-4-carboxamide
SMILESCCC(C)[C@H](NC(=O)[C@H]1CCCCN1C)C(=O)N(CC(C)C)[C@H](C[C@H](c1nc(C(=O)N[C@@H](CC(C)C)C[C@H](C)C(=O)C(C)C)cs1)C(C)C)C(C)C
InChIInChI=1S/C42H75N5O4S/c1-15-30(12)37(45-40(50)35-18-16-17-19-46(35)14)42(51)47(23-26(4)5)36(28(8)9)22-33(27(6)7)41-44-34(24-52-41)39(49)43-32(20-25(2)3)21-31(13)38(48)29(10)11/h24-33,35-37H,15-23H2,1-14H3,(H,43,49)(H,45,50)/t30?,31-,32-,33-,35+,36+,37-/m0/s1
InChIKeySPAJVIGQUQIMEM-JUMWGIEHSA-N
XLogP8.19
TPSA111.71 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds21
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500746.16
LogP ≤ 58.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-[(3S,5R)-2,6-dimethyl-5-[[(2S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]-(2-methylpropyl)amino]heptan-3-yl]-N-[(4S,6S)-2,6,8-trimethyl-7-oxononan-4-yl]-1,3-thiazole-4-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(3S,5R)-2,6-dimethyl-5-[[(2S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]-(2-methylpropyl)amino]heptan-3-yl]-N-[(4S,6S)-2,6,8-trimethyl-7-oxononan-4-yl]-1,3-thiazole-4-carboxamide?
The IUPAC name of 2-[(3S,5R)-2,6-dimethyl-5-[[(2S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]-(2-methylpropyl)amino]heptan-3-yl]-N-[(4S,6S)-2,6,8-trimethyl-7-oxononan-4-yl]-1,3-thiazole-4-carboxamide (CID 59197798) is 2-[(3S,5R)-2,6-dimethyl-5-[[(2S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]-(2-methylpropyl)amino]heptan-3-yl]-N-[(4S,6S)-2,6,8-trimethyl-7-oxononan-4-yl]-1,3-thiazole-4-carboxamide.
What is the SMILES notation for 2-[(3S,5R)-2,6-dimethyl-5-[[(2S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]-(2-methylpropyl)amino]heptan-3-yl]-N-[(4S,6S)-2,6,8-trimethyl-7-oxononan-4-yl]-1,3-thiazole-4-carboxamide?
The canonical SMILES for 2-[(3S,5R)-2,6-dimethyl-5-[[(2S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]-(2-methylpropyl)amino]heptan-3-yl]-N-[(4S,6S)-2,6,8-trimethyl-7-oxononan-4-yl]-1,3-thiazole-4-carboxamide is CCC(C)[C@H](NC(=O)[C@H]1CCCCN1C)C(=O)N(CC(C)C)[C@H](C[C@H](c1nc(C(=O)N[C@@H](CC(C)C)C[C@H](C)C(=O)C(C)C)cs1)C(C)C)C(C)C.
What is the InChIKey of 2-[(3S,5R)-2,6-dimethyl-5-[[(2S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]-(2-methylpropyl)amino]heptan-3-yl]-N-[(4S,6S)-2,6,8-trimethyl-7-oxononan-4-yl]-1,3-thiazole-4-carboxamide?
The InChIKey is SPAJVIGQUQIMEM-JUMWGIEHSA-N. The full InChI is InChI=1S/C42H75N5O4S/c1-15-30(12)37(45-40(50)35-18-16-17-19-46(35)14)42(51)47(23-26(4)5)36(28(8)9)22-33(27(6)7)41-44-34(24-52-41)39(49)43-32(20-25(2)3)21-31(13)38(48)29(10)11/h24-33,35-37H,15-23H2,1-14H3,(H,43,49)(H,45,50)/t30?,31-,32-,33-,35+,36+,37-/m0/s1.
What are the key properties of 2-[(3S,5R)-2,6-dimethyl-5-[[(2S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]-(2-methylpropyl)amino]heptan-3-yl]-N-[(4S,6S)-2,6,8-trimethyl-7-oxononan-4-yl]-1,3-thiazole-4-carboxamide?
2-[(3S,5R)-2,6-dimethyl-5-[[(2S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]-(2-methylpropyl)amino]heptan-3-yl]-N-[(4S,6S)-2,6,8-trimethyl-7-oxononan-4-yl]-1,3-thiazole-4-carboxamide has a molecular weight of 746.16 g/mol, XLogP of 8.19, 21 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S,5R)-2,6-dimethyl-5-[[(2S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]-(2-methylpropyl)amino]heptan-3-yl]-N-[(4S,6S)-2,6,8-trimethyl-7-oxononan-4-yl]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 59197798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).