[(1R,3R)-1-[4-[[(2S)-1-(methanesulfonamido)-3-phenylpropan-2-yl]carbamoyl]-1,3-thiazol-2-yl]-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]pentyl] acetate

C36H56N6O7S2 — CID 134136628

IUPAC[(1R,3R)-1-[4-[[(2S)-1-(methanesulfonamido)-3-phenylpropan-2-yl]carbamoyl]-1,3-thiazol-2-yl]-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]pentyl] acetate
SMILESCC[C@H](C)[C@H](NC(=O)[C@H]1CCCCN1C)C(=O)N(C)[C@H](C[C@@H](OC(C)=O)c1nc(C(=O)N[C@H](CNS(C)(=O)=O)Cc2ccccc2)cs1)C(C)C
InChIInChI=1S/C36H56N6O7S2/c1-9-24(4)32(40-34(45)29-17-13-14-18-41(29)6)36(46)42(7)30(23(2)3)20-31(49-25(5)43)35-39-28(22-50-35)33(44)38-27(21-37-51(8,47)48)19-26-15-11-10-12-16-26/h10-12,15-16,22-24,27,29-32,37H,9,13-14,17-21H2,1-8H3,(H,38,44)(H,40,45)/t24-,27-,29+,30+,31+,32-/m0/s1
InChIKeyFUZGQZPIEZAVTR-HJZAXTPFSA-N
MW749.01 g/mol
LogP3.53
Rot. Bonds18

About [(1R,3R)-1-[4-[[(2S)-1-(methanesulfonamido)-3-phenylpropan-2-yl]carbamoyl]-1,3-thiazol-2-yl]-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]pentyl] acetate

[(1R,3R)-1-[4-[[(2S)-1-(methanesulfonamido)-3-phenylpropan-2-yl]carbamoyl]-1,3-thiazol-2-yl]-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]pentyl] acetate (PubChem CID 134136628) has the molecular formula C36H56N6O7S2 and a molecular weight of 749.01 g/mol. Its IUPAC name is [(1R,3R)-1-[4-[[(2S)-1-(methanesulfonamido)-3-phenylpropan-2-yl]carbamoyl]-1,3-thiazol-2-yl]-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]pentyl] acetate.

Molecular Properties

Compound Name[(1R,3R)-1-[4-[[(2S)-1-(methanesulfonamido)-3-phenylpropan-2-yl]carbamoyl]-1,3-thiazol-2-yl]-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]pentyl] acetate
PubChem CID134136628
Molecular FormulaC36H56N6O7S2
Molecular Weight749.01 g/mol
Exact Mass748.37
IUPAC Name[(1R,3R)-1-[4-[[(2S)-1-(methanesulfonamido)-3-phenylpropan-2-yl]carbamoyl]-1,3-thiazol-2-yl]-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]pentyl] acetate
SMILESCC[C@H](C)[C@H](NC(=O)[C@H]1CCCCN1C)C(=O)N(C)[C@H](C[C@@H](OC(C)=O)c1nc(C(=O)N[C@H](CNS(C)(=O)=O)Cc2ccccc2)cs1)C(C)C
InChIInChI=1S/C36H56N6O7S2/c1-9-24(4)32(40-34(45)29-17-13-14-18-41(29)6)36(46)42(7)30(23(2)3)20-31(49-25(5)43)35-39-28(22-50-35)33(44)38-27(21-37-51(8,47)48)19-26-15-11-10-12-16-26/h10-12,15-16,22-24,27,29-32,37H,9,13-14,17-21H2,1-8H3,(H,38,44)(H,40,45)/t24-,27-,29+,30+,31+,32-/m0/s1
InChIKeyFUZGQZPIEZAVTR-HJZAXTPFSA-N
XLogP3.53
TPSA167.11 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds18
Heavy Atoms51
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500749.01
LogP ≤ 53.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze [(1R,3R)-1-[4-[[(2S)-1-(methanesulfonamido)-3-phenylpropan-2-yl]carbamoyl]-1,3-thiazol-2-yl]-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]pentyl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1R,3R)-1-[4-[[(2S)-1-(methanesulfonamido)-3-phenylpropan-2-yl]carbamoyl]-1,3-thiazol-2-yl]-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]pentyl] acetate?
The IUPAC name of [(1R,3R)-1-[4-[[(2S)-1-(methanesulfonamido)-3-phenylpropan-2-yl]carbamoyl]-1,3-thiazol-2-yl]-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]pentyl] acetate (CID 134136628) is [(1R,3R)-1-[4-[[(2S)-1-(methanesulfonamido)-3-phenylpropan-2-yl]carbamoyl]-1,3-thiazol-2-yl]-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]pentyl] acetate.
What is the SMILES notation for [(1R,3R)-1-[4-[[(2S)-1-(methanesulfonamido)-3-phenylpropan-2-yl]carbamoyl]-1,3-thiazol-2-yl]-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]pentyl] acetate?
The canonical SMILES for [(1R,3R)-1-[4-[[(2S)-1-(methanesulfonamido)-3-phenylpropan-2-yl]carbamoyl]-1,3-thiazol-2-yl]-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]pentyl] acetate is CC[C@H](C)[C@H](NC(=O)[C@H]1CCCCN1C)C(=O)N(C)[C@H](C[C@@H](OC(C)=O)c1nc(C(=O)N[C@H](CNS(C)(=O)=O)Cc2ccccc2)cs1)C(C)C.
What is the InChIKey of [(1R,3R)-1-[4-[[(2S)-1-(methanesulfonamido)-3-phenylpropan-2-yl]carbamoyl]-1,3-thiazol-2-yl]-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]pentyl] acetate?
The InChIKey is FUZGQZPIEZAVTR-HJZAXTPFSA-N. The full InChI is InChI=1S/C36H56N6O7S2/c1-9-24(4)32(40-34(45)29-17-13-14-18-41(29)6)36(46)42(7)30(23(2)3)20-31(49-25(5)43)35-39-28(22-50-35)33(44)38-27(21-37-51(8,47)48)19-26-15-11-10-12-16-26/h10-12,15-16,22-24,27,29-32,37H,9,13-14,17-21H2,1-8H3,(H,38,44)(H,40,45)/t24-,27-,29+,30+,31+,32-/m0/s1.
What are the key properties of [(1R,3R)-1-[4-[[(2S)-1-(methanesulfonamido)-3-phenylpropan-2-yl]carbamoyl]-1,3-thiazol-2-yl]-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]pentyl] acetate?
[(1R,3R)-1-[4-[[(2S)-1-(methanesulfonamido)-3-phenylpropan-2-yl]carbamoyl]-1,3-thiazol-2-yl]-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]pentyl] acetate has a molecular weight of 749.01 g/mol, XLogP of 3.53, 18 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,3R)-1-[4-[[(2S)-1-(methanesulfonamido)-3-phenylpropan-2-yl]carbamoyl]-1,3-thiazol-2-yl]-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]pentyl] acetate is sourced from PubChem (CID 134136628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).