methyl 2-[(1R,3R)-1-hydroxy-4-methyl-3-[[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]-propylamino]pentyl]-1,3-thiazole-4-carboxylate

C27H46N4O5S — CID 125496429

IUPACmethyl 2-[(1R,3R)-1-hydroxy-4-methyl-3-[[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]-propylamino]pentyl]-1,3-thiazole-4-carboxylate
SMILESCCCN(C(=O)[C@@H](NC(=O)[C@H]1CCCCN1C)[C@@H](C)CC)[C@H](C[C@@H](O)c1nc(C(=O)OC)cs1)C(C)C
InChIInChI=1S/C27H46N4O5S/c1-8-13-31(21(17(3)4)15-22(32)25-28-19(16-37-25)27(35)36-7)26(34)23(18(5)9-2)29-24(33)20-12-10-11-14-30(20)6/h16-18,20-23,32H,8-15H2,1-7H3,(H,29,33)/t18-,20+,21+,22+,23-/m0/s1
InChIKeyJNSHNUWAKRQNNP-VFMKGFAKSA-N
MW538.76 g/mol
LogP3.63
Rot. Bonds13

About methyl 2-[(1R,3R)-1-hydroxy-4-methyl-3-[[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]-propylamino]pentyl]-1,3-thiazole-4-carboxylate

methyl 2-[(1R,3R)-1-hydroxy-4-methyl-3-[[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]-propylamino]pentyl]-1,3-thiazole-4-carboxylate (PubChem CID 125496429) has the molecular formula C27H46N4O5S and a molecular weight of 538.76 g/mol. Its IUPAC name is methyl 2-[(1R,3R)-1-hydroxy-4-methyl-3-[[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]-propylamino]pentyl]-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 2-[(1R,3R)-1-hydroxy-4-methyl-3-[[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]-propylamino]pentyl]-1,3-thiazole-4-carboxylate
PubChem CID125496429
Molecular FormulaC27H46N4O5S
Molecular Weight538.76 g/mol
Exact Mass538.32
IUPAC Namemethyl 2-[(1R,3R)-1-hydroxy-4-methyl-3-[[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]-propylamino]pentyl]-1,3-thiazole-4-carboxylate
SMILESCCCN(C(=O)[C@@H](NC(=O)[C@H]1CCCCN1C)[C@@H](C)CC)[C@H](C[C@@H](O)c1nc(C(=O)OC)cs1)C(C)C
InChIInChI=1S/C27H46N4O5S/c1-8-13-31(21(17(3)4)15-22(32)25-28-19(16-37-25)27(35)36-7)26(34)23(18(5)9-2)29-24(33)20-12-10-11-14-30(20)6/h16-18,20-23,32H,8-15H2,1-7H3,(H,29,33)/t18-,20+,21+,22+,23-/m0/s1
InChIKeyJNSHNUWAKRQNNP-VFMKGFAKSA-N
XLogP3.63
TPSA112.07 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.76
LogP ≤ 53.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze methyl 2-[(1R,3R)-1-hydroxy-4-methyl-3-[[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]-propylamino]pentyl]-1,3-thiazole-4-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(1R,3R)-1-hydroxy-4-methyl-3-[[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]-propylamino]pentyl]-1,3-thiazole-4-carboxylate?
The IUPAC name of methyl 2-[(1R,3R)-1-hydroxy-4-methyl-3-[[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]-propylamino]pentyl]-1,3-thiazole-4-carboxylate (CID 125496429) is methyl 2-[(1R,3R)-1-hydroxy-4-methyl-3-[[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]-propylamino]pentyl]-1,3-thiazole-4-carboxylate.
What is the SMILES notation for methyl 2-[(1R,3R)-1-hydroxy-4-methyl-3-[[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]-propylamino]pentyl]-1,3-thiazole-4-carboxylate?
The canonical SMILES for methyl 2-[(1R,3R)-1-hydroxy-4-methyl-3-[[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]-propylamino]pentyl]-1,3-thiazole-4-carboxylate is CCCN(C(=O)[C@@H](NC(=O)[C@H]1CCCCN1C)[C@@H](C)CC)[C@H](C[C@@H](O)c1nc(C(=O)OC)cs1)C(C)C.
What is the InChIKey of methyl 2-[(1R,3R)-1-hydroxy-4-methyl-3-[[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]-propylamino]pentyl]-1,3-thiazole-4-carboxylate?
The InChIKey is JNSHNUWAKRQNNP-VFMKGFAKSA-N. The full InChI is InChI=1S/C27H46N4O5S/c1-8-13-31(21(17(3)4)15-22(32)25-28-19(16-37-25)27(35)36-7)26(34)23(18(5)9-2)29-24(33)20-12-10-11-14-30(20)6/h16-18,20-23,32H,8-15H2,1-7H3,(H,29,33)/t18-,20+,21+,22+,23-/m0/s1.
What are the key properties of methyl 2-[(1R,3R)-1-hydroxy-4-methyl-3-[[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]-propylamino]pentyl]-1,3-thiazole-4-carboxylate?
methyl 2-[(1R,3R)-1-hydroxy-4-methyl-3-[[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]-propylamino]pentyl]-1,3-thiazole-4-carboxylate has a molecular weight of 538.76 g/mol, XLogP of 3.63, 13 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(1R,3R)-1-hydroxy-4-methyl-3-[[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]-propylamino]pentyl]-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 125496429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).