(12S)-7-[4-[(12S)-3,11-dioxo-1,4,7,10-tetrazabicyclo[10.3.0]pentadecan-7-yl]-2,5-dihydroxyphenyl]-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-3,11-dione

C28H42N8O6 — CID 101212829

IUPAC(12S)-7-[4-[(12S)-3,11-dioxo-1,4,7,10-tetrazabicyclo[10.3.0]pentadecan-7-yl]-2,5-dihydroxyphenyl]-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-3,11-dione
SMILESO=C1CN2CCC[C@H]2C(=O)NCCN(c2cc(O)c(N3CCNC(=O)CN4CCC[C@H]4C(=O)NCC3)cc2O)CCN1
InChIInChI=1S/C28H42N8O6/c37-23-16-22(34-12-6-30-26(40)18-36-10-2-4-20(36)28(42)32-8-14-34)24(38)15-21(23)33-11-5-29-25(39)17-35-9-1-3-19(35)27(41)31-7-13-33/h15-16,19-20,37-38H,1-14,17-18H2,(H,29,39)(H,30,40)(H,31,41)(H,32,42)/t19-,20-/m0/s1
InChIKeyFSZWXMSLHAWDIW-PMACEKPBSA-N
MW586.69 g/mol
LogP-1.87
Rot. Bonds2

About (12S)-7-[4-[(12S)-3,11-dioxo-1,4,7,10-tetrazabicyclo[10.3.0]pentadecan-7-yl]-2,5-dihydroxyphenyl]-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-3,11-dione

(12S)-7-[4-[(12S)-3,11-dioxo-1,4,7,10-tetrazabicyclo[10.3.0]pentadecan-7-yl]-2,5-dihydroxyphenyl]-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-3,11-dione (PubChem CID 101212829) has the molecular formula C28H42N8O6 and a molecular weight of 586.69 g/mol. Its IUPAC name is (12S)-7-[4-[(12S)-3,11-dioxo-1,4,7,10-tetrazabicyclo[10.3.0]pentadecan-7-yl]-2,5-dihydroxyphenyl]-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-3,11-dione.

Molecular Properties

Compound Name(12S)-7-[4-[(12S)-3,11-dioxo-1,4,7,10-tetrazabicyclo[10.3.0]pentadecan-7-yl]-2,5-dihydroxyphenyl]-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-3,11-dione
PubChem CID101212829
Molecular FormulaC28H42N8O6
Molecular Weight586.69 g/mol
Exact Mass586.32
IUPAC Name(12S)-7-[4-[(12S)-3,11-dioxo-1,4,7,10-tetrazabicyclo[10.3.0]pentadecan-7-yl]-2,5-dihydroxyphenyl]-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-3,11-dione
SMILESO=C1CN2CCC[C@H]2C(=O)NCCN(c2cc(O)c(N3CCNC(=O)CN4CCC[C@H]4C(=O)NCC3)cc2O)CCN1
InChIInChI=1S/C28H42N8O6/c37-23-16-22(34-12-6-30-26(40)18-36-10-2-4-20(36)28(42)32-8-14-34)24(38)15-21(23)33-11-5-29-25(39)17-35-9-1-3-19(35)27(41)31-7-13-33/h15-16,19-20,37-38H,1-14,17-18H2,(H,29,39)(H,30,40)(H,31,41)(H,32,42)/t19-,20-/m0/s1
InChIKeyFSZWXMSLHAWDIW-PMACEKPBSA-N
XLogP-1.87
TPSA169.82 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds2
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.69
LogP ≤ 5-1.87
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze (12S)-7-[4-[(12S)-3,11-dioxo-1,4,7,10-tetrazabicyclo[10.3.0]pentadecan-7-yl]-2,5-dihydroxyphenyl]-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-3,11-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (12S)-7-[4-[(12S)-3,11-dioxo-1,4,7,10-tetrazabicyclo[10.3.0]pentadecan-7-yl]-2,5-dihydroxyphenyl]-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-3,11-dione?
The IUPAC name of (12S)-7-[4-[(12S)-3,11-dioxo-1,4,7,10-tetrazabicyclo[10.3.0]pentadecan-7-yl]-2,5-dihydroxyphenyl]-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-3,11-dione (CID 101212829) is (12S)-7-[4-[(12S)-3,11-dioxo-1,4,7,10-tetrazabicyclo[10.3.0]pentadecan-7-yl]-2,5-dihydroxyphenyl]-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-3,11-dione.
What is the SMILES notation for (12S)-7-[4-[(12S)-3,11-dioxo-1,4,7,10-tetrazabicyclo[10.3.0]pentadecan-7-yl]-2,5-dihydroxyphenyl]-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-3,11-dione?
The canonical SMILES for (12S)-7-[4-[(12S)-3,11-dioxo-1,4,7,10-tetrazabicyclo[10.3.0]pentadecan-7-yl]-2,5-dihydroxyphenyl]-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-3,11-dione is O=C1CN2CCC[C@H]2C(=O)NCCN(c2cc(O)c(N3CCNC(=O)CN4CCC[C@H]4C(=O)NCC3)cc2O)CCN1.
What is the InChIKey of (12S)-7-[4-[(12S)-3,11-dioxo-1,4,7,10-tetrazabicyclo[10.3.0]pentadecan-7-yl]-2,5-dihydroxyphenyl]-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-3,11-dione?
The InChIKey is FSZWXMSLHAWDIW-PMACEKPBSA-N. The full InChI is InChI=1S/C28H42N8O6/c37-23-16-22(34-12-6-30-26(40)18-36-10-2-4-20(36)28(42)32-8-14-34)24(38)15-21(23)33-11-5-29-25(39)17-35-9-1-3-19(35)27(41)31-7-13-33/h15-16,19-20,37-38H,1-14,17-18H2,(H,29,39)(H,30,40)(H,31,41)(H,32,42)/t19-,20-/m0/s1.
What are the key properties of (12S)-7-[4-[(12S)-3,11-dioxo-1,4,7,10-tetrazabicyclo[10.3.0]pentadecan-7-yl]-2,5-dihydroxyphenyl]-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-3,11-dione?
(12S)-7-[4-[(12S)-3,11-dioxo-1,4,7,10-tetrazabicyclo[10.3.0]pentadecan-7-yl]-2,5-dihydroxyphenyl]-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-3,11-dione has a molecular weight of 586.69 g/mol, XLogP of -1.87, 2 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (12S)-7-[4-[(12S)-3,11-dioxo-1,4,7,10-tetrazabicyclo[10.3.0]pentadecan-7-yl]-2,5-dihydroxyphenyl]-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-3,11-dione is sourced from PubChem (CID 101212829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).