(2S,3S)-2-[13-(2-ethylbutyl)-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]-3-methylpentanoic acid

C26H28N2O6 — CID 53255298

IUPAC(2S,3S)-2-[13-(2-ethylbutyl)-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]-3-methylpentanoic acid
SMILESCCC(CC)CN1C(=O)c2ccc3c4c(ccc(c24)C1=O)C(=O)N([C@H](C(=O)O)[C@@H](C)CC)C3=O
InChIInChI=1S/C26H28N2O6/c1-5-13(4)21(26(33)34)28-24(31)17-10-8-15-19-16(9-11-18(20(17)19)25(28)32)23(30)27(22(15)29)12-14(6-2)7-3/h8-11,13-14,21H,5-7,12H2,1-4H3,(H,33,34)/t13-,21-/m0/s1
InChIKeyWRSPJQNOLLPOTH-ZSEKCTLFSA-N
MW464.52 g/mol
LogP3.97
Rot. Bonds8

About (2S,3S)-2-[13-(2-ethylbutyl)-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]-3-methylpentanoic acid

(2S,3S)-2-[13-(2-ethylbutyl)-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]-3-methylpentanoic acid (PubChem CID 53255298) has the molecular formula C26H28N2O6 and a molecular weight of 464.52 g/mol. Its IUPAC name is (2S,3S)-2-[13-(2-ethylbutyl)-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]-3-methylpentanoic acid.

Molecular Properties

Compound Name(2S,3S)-2-[13-(2-ethylbutyl)-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]-3-methylpentanoic acid
PubChem CID53255298
Molecular FormulaC26H28N2O6
Molecular Weight464.52 g/mol
Exact Mass464.19
IUPAC Name(2S,3S)-2-[13-(2-ethylbutyl)-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]-3-methylpentanoic acid
SMILESCCC(CC)CN1C(=O)c2ccc3c4c(ccc(c24)C1=O)C(=O)N([C@H](C(=O)O)[C@@H](C)CC)C3=O
InChIInChI=1S/C26H28N2O6/c1-5-13(4)21(26(33)34)28-24(31)17-10-8-15-19-16(9-11-18(20(17)19)25(28)32)23(30)27(22(15)29)12-14(6-2)7-3/h8-11,13-14,21H,5-7,12H2,1-4H3,(H,33,34)/t13-,21-/m0/s1
InChIKeyWRSPJQNOLLPOTH-ZSEKCTLFSA-N
XLogP3.97
TPSA112.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.52
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze (2S,3S)-2-[13-(2-ethylbutyl)-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]-3-methylpentanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2-[13-(2-ethylbutyl)-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]-3-methylpentanoic acid?
The IUPAC name of (2S,3S)-2-[13-(2-ethylbutyl)-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]-3-methylpentanoic acid (CID 53255298) is (2S,3S)-2-[13-(2-ethylbutyl)-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]-3-methylpentanoic acid.
What is the SMILES notation for (2S,3S)-2-[13-(2-ethylbutyl)-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]-3-methylpentanoic acid?
The canonical SMILES for (2S,3S)-2-[13-(2-ethylbutyl)-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]-3-methylpentanoic acid is CCC(CC)CN1C(=O)c2ccc3c4c(ccc(c24)C1=O)C(=O)N([C@H](C(=O)O)[C@@H](C)CC)C3=O.
What is the InChIKey of (2S,3S)-2-[13-(2-ethylbutyl)-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]-3-methylpentanoic acid?
The InChIKey is WRSPJQNOLLPOTH-ZSEKCTLFSA-N. The full InChI is InChI=1S/C26H28N2O6/c1-5-13(4)21(26(33)34)28-24(31)17-10-8-15-19-16(9-11-18(20(17)19)25(28)32)23(30)27(22(15)29)12-14(6-2)7-3/h8-11,13-14,21H,5-7,12H2,1-4H3,(H,33,34)/t13-,21-/m0/s1.
What are the key properties of (2S,3S)-2-[13-(2-ethylbutyl)-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]-3-methylpentanoic acid?
(2S,3S)-2-[13-(2-ethylbutyl)-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]-3-methylpentanoic acid has a molecular weight of 464.52 g/mol, XLogP of 3.97, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-2-[13-(2-ethylbutyl)-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]-3-methylpentanoic acid is sourced from PubChem (CID 53255298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).