benzyl 2-[[(2S,3S)-2,3-dimethylpentanoyl]amino]-3-(1H-indol-3-yl)propanoate;4-(benzylperoxymethyl)-5-(1H-indol-3-yl)-2-[(2S,3S)-3-methylpentan-2-yl]-1,3-oxazole;(2S)-1-[4-(benzylperoxymethyl)-5-(1H-indol-3-yl)-1,3-oxazol-2-yl]-2-methylbutan-1-amine;(2S)-1-[4-(benzylperoxymethyl)-5-(1H-indol-3-yl)-1,3-oxazol-2-yl]-N,N,2-trimethylbutan-1-amine;(2S,3S)-1-hydroperoxy-2,3-dimethylpentane;(3S)-1-hydroperoxy-3-methylpentan-2-amine

C113H147N11O16 — CID 91209725

IUPACbenzyl 2-[[(2S,3S)-2,3-dimethylpentanoyl]amino]-3-(1H-indol-3-yl)propanoate;4-(benzylperoxymethyl)-5-(1H-indol-3-yl)-2-[(2S,3S)-3-methylpentan-2-yl]-1,3-oxazole;(2S)-1-[4-(benzylperoxymethyl)-5-(1H-indol-3-yl)-1,3-oxazol-2-yl]-2-methylbutan-1-amine;(2S)-1-[4-(benzylperoxymethyl)-5-(1H-indol-3-yl)-1,3-oxazol-2-yl]-N,N,2-trimethylbutan-1-amine;(2S,3S)-1-hydroperoxy-2,3-dimethylpentane;(3S)-1-hydroperoxy-3-methylpentan-2-amine
SMILESCC[C@H](C)C(N)COO.CC[C@H](C)C(N)c1nc(COOCc2ccccc2)c(-c2c[nH]c3ccccc23)o1.CC[C@H](C)C(c1nc(COOCc2ccccc2)c(-c2c[nH]c3ccccc23)o1)N(C)C.CC[C@H](C)[C@H](C)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)OCc1ccccc1.CC[C@H](C)[C@H](C)COO.CC[C@H](C)[C@H](C)c1nc(COOCc2ccccc2)c(-c2c[nH]c3ccccc23)o1
InChIInChI=1S/C26H31N3O3.C25H28N2O3.C25H30N2O3.C24H27N3O3.C7H16O2.C6H15NO2/c1-5-18(2)24(29(3)4)26-28-23(17-31-30-16-19-11-7-6-8-12-19)25(32-26)21-15-27-22-14-10-9-13-20(21)22;1-4-17(2)18(3)25-27-23(16-29-28-15-19-10-6-5-7-11-19)24(30-25)21-14-26-22-13-9-8-12-20(21)22;1-4-17(2)18(3)24(28)27-23(25(29)30-16-19-10-6-5-7-11-19)14-20-15-26-22-13-9-8-12-21(20)22;1-3-16(2)22(25)24-27-21(15-29-28-14-17-9-5-4-6-10-17)23(30-24)19-13-26-20-12-8-7-11-18(19)20;1-4-6(2)7(3)5-9-8;1-3-5(2)6(7)4-9-8/h6-15,18,24,27H,5,16-17H2,1-4H3;5-14,17-18,26H,4,15-16H2,1-3H3;5-13,15,17-18,23,26H,4,14,16H2,1-3H3,(H,27,28);4-13,16,22,26H,3,14-15,25H2,1-2H3;6-8H,4-5H2,1-3H3;5-6,8H,3-4,7H2,1-2H3/t18-,24?;17-,18-;17-,18-,23?;16-,22?;6-,7+;5-,6?/m000000/s1
InChIKeyCXRRAJDEZINMRV-VTWRHECTSA-N
MW1915.48 g/mol
LogP25.89
Rot. Bonds45

About benzyl 2-[[(2S,3S)-2,3-dimethylpentanoyl]amino]-3-(1H-indol-3-yl)propanoate;4-(benzylperoxymethyl)-5-(1H-indol-3-yl)-2-[(2S,3S)-3-methylpentan-2-yl]-1,3-oxazole;(2S)-1-[4-(benzylperoxymethyl)-5-(1H-indol-3-yl)-1,3-oxazol-2-yl]-2-methylbutan-1-amine;(2S)-1-[4-(benzylperoxymethyl)-5-(1H-indol-3-yl)-1,3-oxazol-2-yl]-N,N,2-trimethylbutan-1-amine;(2S,3S)-1-hydroperoxy-2,3-dimethylpentane;(3S)-1-hydroperoxy-3-methylpentan-2-amine

benzyl 2-[[(2S,3S)-2,3-dimethylpentanoyl]amino]-3-(1H-indol-3-yl)propanoate;4-(benzylperoxymethyl)-5-(1H-indol-3-yl)-2-[(2S,3S)-3-methylpentan-2-yl]-1,3-oxazole;(2S)-1-[4-(benzylperoxymethyl)-5-(1H-indol-3-yl)-1,3-oxazol-2-yl]-2-methylbutan-1-amine;(2S)-1-[4-(benzylperoxymethyl)-5-(1H-indol-3-yl)-1,3-oxazol-2-yl]-N,N,2-trimethylbutan-1-amine;(2S,3S)-1-hydroperoxy-2,3-dimethylpentane;(3S)-1-hydroperoxy-3-methylpentan-2-amine (PubChem CID 91209725) has the molecular formula C113H147N11O16 and a molecular weight of 1915.48 g/mol. Its IUPAC name is benzyl 2-[[(2S,3S)-2,3-dimethylpentanoyl]amino]-3-(1H-indol-3-yl)propanoate;4-(benzylperoxymethyl)-5-(1H-indol-3-yl)-2-[(2S,3S)-3-methylpentan-2-yl]-1,3-oxazole;(2S)-1-[4-(benzylperoxymethyl)-5-(1H-indol-3-yl)-1,3-oxazol-2-yl]-2-methylbutan-1-amine;(2S)-1-[4-(benzylperoxymethyl)-5-(1H-indol-3-yl)-1,3-oxazol-2-yl]-N,N,2-trimethylbutan-1-amine;(2S,3S)-1-hydroperoxy-2,3-dimethylpentane;(3S)-1-hydroperoxy-3-methylpentan-2-amine.

Molecular Properties

Compound Namebenzyl 2-[[(2S,3S)-2,3-dimethylpentanoyl]amino]-3-(1H-indol-3-yl)propanoate;4-(benzylperoxymethyl)-5-(1H-indol-3-yl)-2-[(2S,3S)-3-methylpentan-2-yl]-1,3-oxazole;(2S)-1-[4-(benzylperoxymethyl)-5-(1H-indol-3-yl)-1,3-oxazol-2-yl]-2-methylbutan-1-amine;(2S)-1-[4-(benzylperoxymethyl)-5-(1H-indol-3-yl)-1,3-oxazol-2-yl]-N,N,2-trimethylbutan-1-amine;(2S,3S)-1-hydroperoxy-2,3-dimethylpentane;(3S)-1-hydroperoxy-3-methylpentan-2-amine
PubChem CID91209725
Molecular FormulaC113H147N11O16
Molecular Weight1915.48 g/mol
Exact Mass1914.10
IUPAC Namebenzyl 2-[[(2S,3S)-2,3-dimethylpentanoyl]amino]-3-(1H-indol-3-yl)propanoate;4-(benzylperoxymethyl)-5-(1H-indol-3-yl)-2-[(2S,3S)-3-methylpentan-2-yl]-1,3-oxazole;(2S)-1-[4-(benzylperoxymethyl)-5-(1H-indol-3-yl)-1,3-oxazol-2-yl]-2-methylbutan-1-amine;(2S)-1-[4-(benzylperoxymethyl)-5-(1H-indol-3-yl)-1,3-oxazol-2-yl]-N,N,2-trimethylbutan-1-amine;(2S,3S)-1-hydroperoxy-2,3-dimethylpentane;(3S)-1-hydroperoxy-3-methylpentan-2-amine
SMILESCC[C@H](C)C(N)COO.CC[C@H](C)C(N)c1nc(COOCc2ccccc2)c(-c2c[nH]c3ccccc23)o1.CC[C@H](C)C(c1nc(COOCc2ccccc2)c(-c2c[nH]c3ccccc23)o1)N(C)C.CC[C@H](C)[C@H](C)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)OCc1ccccc1.CC[C@H](C)[C@H](C)COO.CC[C@H](C)[C@H](C)c1nc(COOCc2ccccc2)c(-c2c[nH]c3ccccc23)o1
InChIInChI=1S/C26H31N3O3.C25H28N2O3.C25H30N2O3.C24H27N3O3.C7H16O2.C6H15NO2/c1-5-18(2)24(29(3)4)26-28-23(17-31-30-16-19-11-7-6-8-12-19)25(32-26)21-15-27-22-14-10-9-13-20(21)22;1-4-17(2)18(3)25-27-23(16-29-28-15-19-10-6-5-7-11-19)24(30-25)21-14-26-22-13-9-8-12-20(21)22;1-4-17(2)18(3)24(28)27-23(25(29)30-16-19-10-6-5-7-11-19)14-20-15-26-22-13-9-8-12-21(20)22;1-3-16(2)22(25)24-27-21(15-29-28-14-17-9-5-4-6-10-17)23(30-24)19-13-26-20-12-8-7-11-18(19)20;1-4-6(2)7(3)5-9-8;1-3-5(2)6(7)4-9-8/h6-15,18,24,27H,5,16-17H2,1-4H3;5-14,17-18,26H,4,15-16H2,1-3H3;5-13,15,17-18,23,26H,4,14,16H2,1-3H3,(H,27,28);4-13,16,22,26H,3,14-15,25H2,1-2H3;6-8H,4-5H2,1-3H3;5-6,8H,3-4,7H2,1-2H3/t18-,24?;17-,18-;17-,18-,23?;16-,22?;6-,7+;5-,6?/m000000/s1
InChIKeyCXRRAJDEZINMRV-VTWRHECTSA-N
XLogP25.89
TPSA366.23 Ų
H-Bond Donors9
H-Bond Acceptors22
Rotatable Bonds45
Heavy Atoms140
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001915.48
LogP ≤ 525.89
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1022

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Analyze benzyl 2-[[(2S,3S)-2,3-dimethylpentanoyl]amino]-3-(1H-indol-3-yl)propanoate;4-(benzylperoxymethyl)-5-(1H-indol-3-yl)-2-[(2S,3S)-3-methylpentan-2-yl]-1,3-oxazole;(2S)-1-[4-(benzylperoxymethyl)-5-(1H-indol-3-yl)-1,3-oxazol-2-yl]-2-methylbutan-1-amine;(2S)-1-[4-(benzylperoxymethyl)-5-(1H-indol-3-yl)-1,3-oxazol-2-yl]-N,N,2-trimethylbutan-1-amine;(2S,3S)-1-hydroperoxy-2,3-dimethylpentane;(3S)-1-hydroperoxy-3-methylpentan-2-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of benzyl 2-[[(2S,3S)-2,3-dimethylpentanoyl]amino]-3-(1H-indol-3-yl)propanoate;4-(benzylperoxymethyl)-5-(1H-indol-3-yl)-2-[(2S,3S)-3-methylpentan-2-yl]-1,3-oxazole;(2S)-1-[4-(benzylperoxymethyl)-5-(1H-indol-3-yl)-1,3-oxazol-2-yl]-2-methylbutan-1-amine;(2S)-1-[4-(benzylperoxymethyl)-5-(1H-indol-3-yl)-1,3-oxazol-2-yl]-N,N,2-trimethylbutan-1-amine;(2S,3S)-1-hydroperoxy-2,3-dimethylpentane;(3S)-1-hydroperoxy-3-methylpentan-2-amine?
The IUPAC name of benzyl 2-[[(2S,3S)-2,3-dimethylpentanoyl]amino]-3-(1H-indol-3-yl)propanoate;4-(benzylperoxymethyl)-5-(1H-indol-3-yl)-2-[(2S,3S)-3-methylpentan-2-yl]-1,3-oxazole;(2S)-1-[4-(benzylperoxymethyl)-5-(1H-indol-3-yl)-1,3-oxazol-2-yl]-2-methylbutan-1-amine;(2S)-1-[4-(benzylperoxymethyl)-5-(1H-indol-3-yl)-1,3-oxazol-2-yl]-N,N,2-trimethylbutan-1-amine;(2S,3S)-1-hydroperoxy-2,3-dimethylpentane;(3S)-1-hydroperoxy-3-methylpentan-2-amine (CID 91209725) is benzyl 2-[[(2S,3S)-2,3-dimethylpentanoyl]amino]-3-(1H-indol-3-yl)propanoate;4-(benzylperoxymethyl)-5-(1H-indol-3-yl)-2-[(2S,3S)-3-methylpentan-2-yl]-1,3-oxazole;(2S)-1-[4-(benzylperoxymethyl)-5-(1H-indol-3-yl)-1,3-oxazol-2-yl]-2-methylbutan-1-amine;(2S)-1-[4-(benzylperoxymethyl)-5-(1H-indol-3-yl)-1,3-oxazol-2-yl]-N,N,2-trimethylbutan-1-amine;(2S,3S)-1-hydroperoxy-2,3-dimethylpentane;(3S)-1-hydroperoxy-3-methylpentan-2-amine.
What is the SMILES notation for benzyl 2-[[(2S,3S)-2,3-dimethylpentanoyl]amino]-3-(1H-indol-3-yl)propanoate;4-(benzylperoxymethyl)-5-(1H-indol-3-yl)-2-[(2S,3S)-3-methylpentan-2-yl]-1,3-oxazole;(2S)-1-[4-(benzylperoxymethyl)-5-(1H-indol-3-yl)-1,3-oxazol-2-yl]-2-methylbutan-1-amine;(2S)-1-[4-(benzylperoxymethyl)-5-(1H-indol-3-yl)-1,3-oxazol-2-yl]-N,N,2-trimethylbutan-1-amine;(2S,3S)-1-hydroperoxy-2,3-dimethylpentane;(3S)-1-hydroperoxy-3-methylpentan-2-amine?
The canonical SMILES for benzyl 2-[[(2S,3S)-2,3-dimethylpentanoyl]amino]-3-(1H-indol-3-yl)propanoate;4-(benzylperoxymethyl)-5-(1H-indol-3-yl)-2-[(2S,3S)-3-methylpentan-2-yl]-1,3-oxazole;(2S)-1-[4-(benzylperoxymethyl)-5-(1H-indol-3-yl)-1,3-oxazol-2-yl]-2-methylbutan-1-amine;(2S)-1-[4-(benzylperoxymethyl)-5-(1H-indol-3-yl)-1,3-oxazol-2-yl]-N,N,2-trimethylbutan-1-amine;(2S,3S)-1-hydroperoxy-2,3-dimethylpentane;(3S)-1-hydroperoxy-3-methylpentan-2-amine is CC[C@H](C)C(N)COO.CC[C@H](C)C(N)c1nc(COOCc2ccccc2)c(-c2c[nH]c3ccccc23)o1.CC[C@H](C)C(c1nc(COOCc2ccccc2)c(-c2c[nH]c3ccccc23)o1)N(C)C.CC[C@H](C)[C@H](C)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)OCc1ccccc1.CC[C@H](C)[C@H](C)COO.CC[C@H](C)[C@H](C)c1nc(COOCc2ccccc2)c(-c2c[nH]c3ccccc23)o1.
What is the InChIKey of benzyl 2-[[(2S,3S)-2,3-dimethylpentanoyl]amino]-3-(1H-indol-3-yl)propanoate;4-(benzylperoxymethyl)-5-(1H-indol-3-yl)-2-[(2S,3S)-3-methylpentan-2-yl]-1,3-oxazole;(2S)-1-[4-(benzylperoxymethyl)-5-(1H-indol-3-yl)-1,3-oxazol-2-yl]-2-methylbutan-1-amine;(2S)-1-[4-(benzylperoxymethyl)-5-(1H-indol-3-yl)-1,3-oxazol-2-yl]-N,N,2-trimethylbutan-1-amine;(2S,3S)-1-hydroperoxy-2,3-dimethylpentane;(3S)-1-hydroperoxy-3-methylpentan-2-amine?
The InChIKey is CXRRAJDEZINMRV-VTWRHECTSA-N. The full InChI is InChI=1S/C26H31N3O3.C25H28N2O3.C25H30N2O3.C24H27N3O3.C7H16O2.C6H15NO2/c1-5-18(2)24(29(3)4)26-28-23(17-31-30-16-19-11-7-6-8-12-19)25(32-26)21-15-27-22-14-10-9-13-20(21)22;1-4-17(2)18(3)25-27-23(16-29-28-15-19-10-6-5-7-11-19)24(30-25)21-14-26-22-13-9-8-12-20(21)22;1-4-17(2)18(3)24(28)27-23(25(29)30-16-19-10-6-5-7-11-19)14-20-15-26-22-13-9-8-12-21(20)22;1-3-16(2)22(25)24-27-21(15-29-28-14-17-9-5-4-6-10-17)23(30-24)19-13-26-20-12-8-7-11-18(19)20;1-4-6(2)7(3)5-9-8;1-3-5(2)6(7)4-9-8/h6-15,18,24,27H,5,16-17H2,1-4H3;5-14,17-18,26H,4,15-16H2,1-3H3;5-13,15,17-18,23,26H,4,14,16H2,1-3H3,(H,27,28);4-13,16,22,26H,3,14-15,25H2,1-2H3;6-8H,4-5H2,1-3H3;5-6,8H,3-4,7H2,1-2H3/t18-,24?;17-,18-;17-,18-,23?;16-,22?;6-,7+;5-,6?/m000000/s1.
What are the key properties of benzyl 2-[[(2S,3S)-2,3-dimethylpentanoyl]amino]-3-(1H-indol-3-yl)propanoate;4-(benzylperoxymethyl)-5-(1H-indol-3-yl)-2-[(2S,3S)-3-methylpentan-2-yl]-1,3-oxazole;(2S)-1-[4-(benzylperoxymethyl)-5-(1H-indol-3-yl)-1,3-oxazol-2-yl]-2-methylbutan-1-amine;(2S)-1-[4-(benzylperoxymethyl)-5-(1H-indol-3-yl)-1,3-oxazol-2-yl]-N,N,2-trimethylbutan-1-amine;(2S,3S)-1-hydroperoxy-2,3-dimethylpentane;(3S)-1-hydroperoxy-3-methylpentan-2-amine?
benzyl 2-[[(2S,3S)-2,3-dimethylpentanoyl]amino]-3-(1H-indol-3-yl)propanoate;4-(benzylperoxymethyl)-5-(1H-indol-3-yl)-2-[(2S,3S)-3-methylpentan-2-yl]-1,3-oxazole;(2S)-1-[4-(benzylperoxymethyl)-5-(1H-indol-3-yl)-1,3-oxazol-2-yl]-2-methylbutan-1-amine;(2S)-1-[4-(benzylperoxymethyl)-5-(1H-indol-3-yl)-1,3-oxazol-2-yl]-N,N,2-trimethylbutan-1-amine;(2S,3S)-1-hydroperoxy-2,3-dimethylpentane;(3S)-1-hydroperoxy-3-methylpentan-2-amine has a molecular weight of 1915.48 g/mol, XLogP of 25.89, 45 rotatable bonds, 9 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-[[(2S,3S)-2,3-dimethylpentanoyl]amino]-3-(1H-indol-3-yl)propanoate;4-(benzylperoxymethyl)-5-(1H-indol-3-yl)-2-[(2S,3S)-3-methylpentan-2-yl]-1,3-oxazole;(2S)-1-[4-(benzylperoxymethyl)-5-(1H-indol-3-yl)-1,3-oxazol-2-yl]-2-methylbutan-1-amine;(2S)-1-[4-(benzylperoxymethyl)-5-(1H-indol-3-yl)-1,3-oxazol-2-yl]-N,N,2-trimethylbutan-1-amine;(2S,3S)-1-hydroperoxy-2,3-dimethylpentane;(3S)-1-hydroperoxy-3-methylpentan-2-amine is sourced from PubChem (CID 91209725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).