(2S,4R)-4-[[2-[(1R,3R)-3-[[(2S,3S)-2-[(4-acetamidocubane-1-carbonyl)amino]-3-methylpentanoyl]-methylamino]-1-acetyloxy-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoic acid

C42H55N5O8S — CID 122521443

IUPAC(2S,4R)-4-[[2-[(1R,3R)-3-[[(2S,3S)-2-[(4-acetamidocubane-1-carbonyl)amino]-3-methylpentanoyl]-methylamino]-1-acetyloxy-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoic acid
SMILESCC[C@H](C)[C@H](NC(=O)C12C3C4C1C1C2C3C41NC(C)=O)C(=O)N(C)[C@H](C[C@@H](OC(C)=O)c1nc(C(=O)N[C@@H](Cc2ccccc2)C[C@H](C)C(=O)O)cs1)C(C)C
InChIInChI=1S/C42H55N5O8S/c1-9-20(4)35(45-40(54)41-29-32-30(41)34-31(41)33(29)42(32,34)46-22(6)48)38(51)47(8)27(19(2)3)17-28(55-23(7)49)37-44-26(18-56-37)36(50)43-25(15-21(5)39(52)53)16-24-13-11-10-12-14-24/h10-14,18-21,25,27-35H,9,15-17H2,1-8H3,(H,43,50)(H,45,54)(H,46,48)(H,52,53)/t20-,21-,25+,27+,28+,29?,30?,31?,32?,33?,34?,35-,41?,42?/m0/s1
InChIKeyQBRDGMQDOOOMBC-MUKLTIMTSA-N
MW790.00 g/mol
LogP4.23
Rot. Bonds19

About (2S,4R)-4-[[2-[(1R,3R)-3-[[(2S,3S)-2-[(4-acetamidocubane-1-carbonyl)amino]-3-methylpentanoyl]-methylamino]-1-acetyloxy-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoic acid

(2S,4R)-4-[[2-[(1R,3R)-3-[[(2S,3S)-2-[(4-acetamidocubane-1-carbonyl)amino]-3-methylpentanoyl]-methylamino]-1-acetyloxy-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoic acid (PubChem CID 122521443) has the molecular formula C42H55N5O8S and a molecular weight of 790.00 g/mol. Its IUPAC name is (2S,4R)-4-[[2-[(1R,3R)-3-[[(2S,3S)-2-[(4-acetamidocubane-1-carbonyl)amino]-3-methylpentanoyl]-methylamino]-1-acetyloxy-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoic acid.

Molecular Properties

Compound Name(2S,4R)-4-[[2-[(1R,3R)-3-[[(2S,3S)-2-[(4-acetamidocubane-1-carbonyl)amino]-3-methylpentanoyl]-methylamino]-1-acetyloxy-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoic acid
PubChem CID122521443
Molecular FormulaC42H55N5O8S
Molecular Weight790.00 g/mol
Exact Mass789.38
IUPAC Name(2S,4R)-4-[[2-[(1R,3R)-3-[[(2S,3S)-2-[(4-acetamidocubane-1-carbonyl)amino]-3-methylpentanoyl]-methylamino]-1-acetyloxy-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoic acid
SMILESCC[C@H](C)[C@H](NC(=O)C12C3C4C1C1C2C3C41NC(C)=O)C(=O)N(C)[C@H](C[C@@H](OC(C)=O)c1nc(C(=O)N[C@@H](Cc2ccccc2)C[C@H](C)C(=O)O)cs1)C(C)C
InChIInChI=1S/C42H55N5O8S/c1-9-20(4)35(45-40(54)41-29-32-30(41)34-31(41)33(29)42(32,34)46-22(6)48)38(51)47(8)27(19(2)3)17-28(55-23(7)49)37-44-26(18-56-37)36(50)43-25(15-21(5)39(52)53)16-24-13-11-10-12-14-24/h10-14,18-21,25,27-35H,9,15-17H2,1-8H3,(H,43,50)(H,45,54)(H,46,48)(H,52,53)/t20-,21-,25+,27+,28+,29?,30?,31?,32?,33?,34?,35-,41?,42?/m0/s1
InChIKeyQBRDGMQDOOOMBC-MUKLTIMTSA-N
XLogP4.23
TPSA184.10 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds19
Heavy Atoms56
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500790.00
LogP ≤ 54.23
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze (2S,4R)-4-[[2-[(1R,3R)-3-[[(2S,3S)-2-[(4-acetamidocubane-1-carbonyl)amino]-3-methylpentanoyl]-methylamino]-1-acetyloxy-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoic acid with MolForge

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Launch Full Analysis

Related Compounds

4-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoic acid
CID 118949473
(2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-3-[[(3S)-2-amino-3-methylpentanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoic acid
CID 118447359
(2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[methyl-[(2S)-3-methyl-2-[[(2R)-3-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoyl]amino]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoic acid
CID 137360357
(2S,4R)-4-[[2-[(1S,3S)-1-acetyloxy-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoic acid
CID 138456077
4-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoic acid
CID 172790895
4-[[2-[1-acetyloxy-4-methyl-3-[methyl-[3-methyl-2-[[(2R)-piperidine-2-carbonyl]amino]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoic acid
CID 134540309
(2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S,3S)-2-[[(2R)-1-azabicyclo[2.2.2]octane-2-carbonyl]amino]-3-methylpentanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoic acid
CID 134133046
(2S)-4-[[2-[(1R)-1-acetyloxy-4-methyl-3-[methyl-[(3S)-3-methylpentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoic acid
CID 138725176
methyl (2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-(phenylcarbamoylamino)pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoate
CID 122521602
[(1R,3R)-3-[[(2S,3S)-2-[[(2R)-1,2-dimethylpyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]-methylamino]-1-[4-[[(2R,4S)-5-hydrazinyl-4-methyl-5-oxo-1-phenylpentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]-4-methylpentyl] acetate
CID 155014310
methyl (2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S,3S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylpentanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoate
CID 132500038
(2S,4R)-4-[[2-[(1R,3R)-3-[[(2S,3S)-2-[[2-[butyl(methyl)amino]acetyl]amino]-3-methylpentanoyl]-methylamino]-4-methyl-1-(3-methylbutanoyloxy)pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoic acid
CID 130382834

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-4-[[2-[(1R,3R)-3-[[(2S,3S)-2-[(4-acetamidocubane-1-carbonyl)amino]-3-methylpentanoyl]-methylamino]-1-acetyloxy-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoic acid?
The IUPAC name of (2S,4R)-4-[[2-[(1R,3R)-3-[[(2S,3S)-2-[(4-acetamidocubane-1-carbonyl)amino]-3-methylpentanoyl]-methylamino]-1-acetyloxy-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoic acid (CID 122521443) is (2S,4R)-4-[[2-[(1R,3R)-3-[[(2S,3S)-2-[(4-acetamidocubane-1-carbonyl)amino]-3-methylpentanoyl]-methylamino]-1-acetyloxy-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoic acid.
What is the SMILES notation for (2S,4R)-4-[[2-[(1R,3R)-3-[[(2S,3S)-2-[(4-acetamidocubane-1-carbonyl)amino]-3-methylpentanoyl]-methylamino]-1-acetyloxy-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoic acid?
The canonical SMILES for (2S,4R)-4-[[2-[(1R,3R)-3-[[(2S,3S)-2-[(4-acetamidocubane-1-carbonyl)amino]-3-methylpentanoyl]-methylamino]-1-acetyloxy-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoic acid is CC[C@H](C)[C@H](NC(=O)C12C3C4C1C1C2C3C41NC(C)=O)C(=O)N(C)[C@H](C[C@@H](OC(C)=O)c1nc(C(=O)N[C@@H](Cc2ccccc2)C[C@H](C)C(=O)O)cs1)C(C)C.
What is the InChIKey of (2S,4R)-4-[[2-[(1R,3R)-3-[[(2S,3S)-2-[(4-acetamidocubane-1-carbonyl)amino]-3-methylpentanoyl]-methylamino]-1-acetyloxy-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoic acid?
The InChIKey is QBRDGMQDOOOMBC-MUKLTIMTSA-N. The full InChI is InChI=1S/C42H55N5O8S/c1-9-20(4)35(45-40(54)41-29-32-30(41)34-31(41)33(29)42(32,34)46-22(6)48)38(51)47(8)27(19(2)3)17-28(55-23(7)49)37-44-26(18-56-37)36(50)43-25(15-21(5)39(52)53)16-24-13-11-10-12-14-24/h10-14,18-21,25,27-35H,9,15-17H2,1-8H3,(H,43,50)(H,45,54)(H,46,48)(H,52,53)/t20-,21-,25+,27+,28+,29?,30?,31?,32?,33?,34?,35-,41?,42?/m0/s1.
What are the key properties of (2S,4R)-4-[[2-[(1R,3R)-3-[[(2S,3S)-2-[(4-acetamidocubane-1-carbonyl)amino]-3-methylpentanoyl]-methylamino]-1-acetyloxy-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoic acid?
(2S,4R)-4-[[2-[(1R,3R)-3-[[(2S,3S)-2-[(4-acetamidocubane-1-carbonyl)amino]-3-methylpentanoyl]-methylamino]-1-acetyloxy-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoic acid has a molecular weight of 790.00 g/mol, XLogP of 4.23, 19 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-4-[[2-[(1R,3R)-3-[[(2S,3S)-2-[(4-acetamidocubane-1-carbonyl)amino]-3-methylpentanoyl]-methylamino]-1-acetyloxy-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoic acid is sourced from PubChem (CID 122521443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).