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

C32H46N4O7S — CID 155934381

IUPACmethyl 2-[(1R,3R)-1-hydroxy-4-methyl-3-[methyl-[3-methyl-2-[[(2R)-1-phenylmethoxycarbonylpiperidine-2-carbonyl]amino]pentanoyl]amino]pentyl]-1,3-thiazole-4-carboxylate
SMILESCCC(C)C(NC(=O)[C@H]1CCCCN1C(=O)OCc1ccccc1)C(=O)N(C)[C@H](C[C@@H](O)c1nc(C(=O)OC)cs1)C(C)C
InChIInChI=1S/C32H46N4O7S/c1-7-21(4)27(30(39)35(5)25(20(2)3)17-26(37)29-33-23(19-44-29)31(40)42-6)34-28(38)24-15-11-12-16-36(24)32(41)43-18-22-13-9-8-10-14-22/h8-10,13-14,19-21,24-27,37H,7,11-12,15-18H2,1-6H3,(H,34,38)/t21?,24-,25-,26-,27?/m1/s1
InChIKeyBJAGIBZPDDCXKZ-YMAZFEQFSA-N
MW630.81 g/mol
LogP4.56
Rot. Bonds13

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

methyl 2-[(1R,3R)-1-hydroxy-4-methyl-3-[methyl-[3-methyl-2-[[(2R)-1-phenylmethoxycarbonylpiperidine-2-carbonyl]amino]pentanoyl]amino]pentyl]-1,3-thiazole-4-carboxylate (PubChem CID 155934381) has the molecular formula C32H46N4O7S and a molecular weight of 630.81 g/mol. Its IUPAC name is methyl 2-[(1R,3R)-1-hydroxy-4-methyl-3-[methyl-[3-methyl-2-[[(2R)-1-phenylmethoxycarbonylpiperidine-2-carbonyl]amino]pentanoyl]amino]pentyl]-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 2-[(1R,3R)-1-hydroxy-4-methyl-3-[methyl-[3-methyl-2-[[(2R)-1-phenylmethoxycarbonylpiperidine-2-carbonyl]amino]pentanoyl]amino]pentyl]-1,3-thiazole-4-carboxylate
PubChem CID155934381
Molecular FormulaC32H46N4O7S
Molecular Weight630.81 g/mol
Exact Mass630.31
IUPAC Namemethyl 2-[(1R,3R)-1-hydroxy-4-methyl-3-[methyl-[3-methyl-2-[[(2R)-1-phenylmethoxycarbonylpiperidine-2-carbonyl]amino]pentanoyl]amino]pentyl]-1,3-thiazole-4-carboxylate
SMILESCCC(C)C(NC(=O)[C@H]1CCCCN1C(=O)OCc1ccccc1)C(=O)N(C)[C@H](C[C@@H](O)c1nc(C(=O)OC)cs1)C(C)C
InChIInChI=1S/C32H46N4O7S/c1-7-21(4)27(30(39)35(5)25(20(2)3)17-26(37)29-33-23(19-44-29)31(40)42-6)34-28(38)24-15-11-12-16-36(24)32(41)43-18-22-13-9-8-10-14-22/h8-10,13-14,19-21,24-27,37H,7,11-12,15-18H2,1-6H3,(H,34,38)/t21?,24-,25-,26-,27?/m1/s1
InChIKeyBJAGIBZPDDCXKZ-YMAZFEQFSA-N
XLogP4.56
TPSA138.37 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500630.81
LogP ≤ 54.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze methyl 2-[(1R,3R)-1-hydroxy-4-methyl-3-[methyl-[3-methyl-2-[[(2R)-1-phenylmethoxycarbonylpiperidine-2-carbonyl]amino]pentanoyl]amino]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-[methyl-[3-methyl-2-[[(2R)-1-phenylmethoxycarbonylpiperidine-2-carbonyl]amino]pentanoyl]amino]pentyl]-1,3-thiazole-4-carboxylate?
The IUPAC name of methyl 2-[(1R,3R)-1-hydroxy-4-methyl-3-[methyl-[3-methyl-2-[[(2R)-1-phenylmethoxycarbonylpiperidine-2-carbonyl]amino]pentanoyl]amino]pentyl]-1,3-thiazole-4-carboxylate (CID 155934381) is methyl 2-[(1R,3R)-1-hydroxy-4-methyl-3-[methyl-[3-methyl-2-[[(2R)-1-phenylmethoxycarbonylpiperidine-2-carbonyl]amino]pentanoyl]amino]pentyl]-1,3-thiazole-4-carboxylate.
What is the SMILES notation for methyl 2-[(1R,3R)-1-hydroxy-4-methyl-3-[methyl-[3-methyl-2-[[(2R)-1-phenylmethoxycarbonylpiperidine-2-carbonyl]amino]pentanoyl]amino]pentyl]-1,3-thiazole-4-carboxylate?
The canonical SMILES for methyl 2-[(1R,3R)-1-hydroxy-4-methyl-3-[methyl-[3-methyl-2-[[(2R)-1-phenylmethoxycarbonylpiperidine-2-carbonyl]amino]pentanoyl]amino]pentyl]-1,3-thiazole-4-carboxylate is CCC(C)C(NC(=O)[C@H]1CCCCN1C(=O)OCc1ccccc1)C(=O)N(C)[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-[methyl-[3-methyl-2-[[(2R)-1-phenylmethoxycarbonylpiperidine-2-carbonyl]amino]pentanoyl]amino]pentyl]-1,3-thiazole-4-carboxylate?
The InChIKey is BJAGIBZPDDCXKZ-YMAZFEQFSA-N. The full InChI is InChI=1S/C32H46N4O7S/c1-7-21(4)27(30(39)35(5)25(20(2)3)17-26(37)29-33-23(19-44-29)31(40)42-6)34-28(38)24-15-11-12-16-36(24)32(41)43-18-22-13-9-8-10-14-22/h8-10,13-14,19-21,24-27,37H,7,11-12,15-18H2,1-6H3,(H,34,38)/t21?,24-,25-,26-,27?/m1/s1.
What are the key properties of methyl 2-[(1R,3R)-1-hydroxy-4-methyl-3-[methyl-[3-methyl-2-[[(2R)-1-phenylmethoxycarbonylpiperidine-2-carbonyl]amino]pentanoyl]amino]pentyl]-1,3-thiazole-4-carboxylate?
methyl 2-[(1R,3R)-1-hydroxy-4-methyl-3-[methyl-[3-methyl-2-[[(2R)-1-phenylmethoxycarbonylpiperidine-2-carbonyl]amino]pentanoyl]amino]pentyl]-1,3-thiazole-4-carboxylate has a molecular weight of 630.81 g/mol, XLogP of 4.56, 13 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(1R,3R)-1-hydroxy-4-methyl-3-[methyl-[3-methyl-2-[[(2R)-1-phenylmethoxycarbonylpiperidine-2-carbonyl]amino]pentanoyl]amino]pentyl]-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 155934381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).