[(1R,3R)-1-[4-[[(2R,4S)-5-amino-4-methyl-5-oxo-1-phenylpentan-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

C38H58N6O6S — CID 134151665

IUPAC[(1R,3R)-1-[4-[[(2R,4S)-5-amino-4-methyl-5-oxo-1-phenylpentan-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](Cc2ccccc2)C[C@H](C)C(N)=O)cs1)C(C)C
InChIInChI=1S/C38H58N6O6S/c1-9-24(4)33(42-36(48)30-17-13-14-18-43(30)7)38(49)44(8)31(23(2)3)21-32(50-26(6)45)37-41-29(22-51-37)35(47)40-28(19-25(5)34(39)46)20-27-15-11-10-12-16-27/h10-12,15-16,22-25,28,30-33H,9,13-14,17-21H2,1-8H3,(H2,39,46)(H,40,47)(H,42,48)/t24-,25-,28+,30+,31+,32+,33-/m0/s1
InChIKeyTVPHTOXNTNILEG-ZRBKHQLFSA-N
MW726.99 g/mol
LogP4.49
Rot. Bonds18

About [(1R,3R)-1-[4-[[(2R,4S)-5-amino-4-methyl-5-oxo-1-phenylpentan-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-[[(2R,4S)-5-amino-4-methyl-5-oxo-1-phenylpentan-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 134151665) has the molecular formula C38H58N6O6S and a molecular weight of 726.99 g/mol. Its IUPAC name is [(1R,3R)-1-[4-[[(2R,4S)-5-amino-4-methyl-5-oxo-1-phenylpentan-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-[[(2R,4S)-5-amino-4-methyl-5-oxo-1-phenylpentan-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 CID134151665
Molecular FormulaC38H58N6O6S
Molecular Weight726.99 g/mol
Exact Mass726.41
IUPAC Name[(1R,3R)-1-[4-[[(2R,4S)-5-amino-4-methyl-5-oxo-1-phenylpentan-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](Cc2ccccc2)C[C@H](C)C(N)=O)cs1)C(C)C
InChIInChI=1S/C38H58N6O6S/c1-9-24(4)33(42-36(48)30-17-13-14-18-43(30)7)38(49)44(8)31(23(2)3)21-32(50-26(6)45)37-41-29(22-51-37)35(47)40-28(19-25(5)34(39)46)20-27-15-11-10-12-16-27/h10-12,15-16,22-25,28,30-33H,9,13-14,17-21H2,1-8H3,(H2,39,46)(H,40,47)(H,42,48)/t24-,25-,28+,30+,31+,32+,33-/m0/s1
InChIKeyTVPHTOXNTNILEG-ZRBKHQLFSA-N
XLogP4.49
TPSA164.03 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds18
Heavy Atoms51
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500726.99
LogP ≤ 54.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze [(1R,3R)-1-[4-[[(2R,4S)-5-amino-4-methyl-5-oxo-1-phenylpentan-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-[[(2R,4S)-5-amino-4-methyl-5-oxo-1-phenylpentan-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-[[(2R,4S)-5-amino-4-methyl-5-oxo-1-phenylpentan-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 134151665) is [(1R,3R)-1-[4-[[(2R,4S)-5-amino-4-methyl-5-oxo-1-phenylpentan-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-[[(2R,4S)-5-amino-4-methyl-5-oxo-1-phenylpentan-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-[[(2R,4S)-5-amino-4-methyl-5-oxo-1-phenylpentan-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](Cc2ccccc2)C[C@H](C)C(N)=O)cs1)C(C)C.
What is the InChIKey of [(1R,3R)-1-[4-[[(2R,4S)-5-amino-4-methyl-5-oxo-1-phenylpentan-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 TVPHTOXNTNILEG-ZRBKHQLFSA-N. The full InChI is InChI=1S/C38H58N6O6S/c1-9-24(4)33(42-36(48)30-17-13-14-18-43(30)7)38(49)44(8)31(23(2)3)21-32(50-26(6)45)37-41-29(22-51-37)35(47)40-28(19-25(5)34(39)46)20-27-15-11-10-12-16-27/h10-12,15-16,22-25,28,30-33H,9,13-14,17-21H2,1-8H3,(H2,39,46)(H,40,47)(H,42,48)/t24-,25-,28+,30+,31+,32+,33-/m0/s1.
What are the key properties of [(1R,3R)-1-[4-[[(2R,4S)-5-amino-4-methyl-5-oxo-1-phenylpentan-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-[[(2R,4S)-5-amino-4-methyl-5-oxo-1-phenylpentan-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 726.99 g/mol, XLogP of 4.49, 18 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,3R)-1-[4-[[(2R,4S)-5-amino-4-methyl-5-oxo-1-phenylpentan-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 134151665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).