1-[[(8S,9S)-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-9-yl]methyl]-1-methyl-3-naphthalen-1-ylurea

C27H36N6O4 — CID 44505445

IUPAC1-[[(8S,9S)-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-9-yl]methyl]-1-methyl-3-naphthalen-1-ylurea
SMILESC[C@H]1CN([C@@H](C)CO)C(=O)CCCn2nncc2CO[C@@H]1CN(C)C(=O)Nc1cccc2ccccc12
InChIInChI=1S/C27H36N6O4/c1-19-15-32(20(2)17-34)26(35)12-7-13-33-22(14-28-30-33)18-37-25(19)16-31(3)27(36)29-24-11-6-9-21-8-4-5-10-23(21)24/h4-6,8-11,14,19-20,25,34H,7,12-13,15-18H2,1-3H3,(H,29,36)/t19-,20-,25+/m0/s1
InChIKeyBDQCUWSGKZTQJJ-ZYLNGJIFSA-N
MW508.62 g/mol
LogP3.12
Rot. Bonds5

About 1-[[(8S,9S)-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-9-yl]methyl]-1-methyl-3-naphthalen-1-ylurea

1-[[(8S,9S)-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-9-yl]methyl]-1-methyl-3-naphthalen-1-ylurea (PubChem CID 44505445) has the molecular formula C27H36N6O4 and a molecular weight of 508.62 g/mol. Its IUPAC name is 1-[[(8S,9S)-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-9-yl]methyl]-1-methyl-3-naphthalen-1-ylurea.

Molecular Properties

Compound Name1-[[(8S,9S)-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-9-yl]methyl]-1-methyl-3-naphthalen-1-ylurea
PubChem CID44505445
Molecular FormulaC27H36N6O4
Molecular Weight508.62 g/mol
Exact Mass508.28
IUPAC Name1-[[(8S,9S)-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-9-yl]methyl]-1-methyl-3-naphthalen-1-ylurea
SMILESC[C@H]1CN([C@@H](C)CO)C(=O)CCCn2nncc2CO[C@@H]1CN(C)C(=O)Nc1cccc2ccccc12
InChIInChI=1S/C27H36N6O4/c1-19-15-32(20(2)17-34)26(35)12-7-13-33-22(14-28-30-33)18-37-25(19)16-31(3)27(36)29-24-11-6-9-21-8-4-5-10-23(21)24/h4-6,8-11,14,19-20,25,34H,7,12-13,15-18H2,1-3H3,(H,29,36)/t19-,20-,25+/m0/s1
InChIKeyBDQCUWSGKZTQJJ-ZYLNGJIFSA-N
XLogP3.12
TPSA112.82 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.62
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 1-[[(8S,9S)-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-9-yl]methyl]-1-methyl-3-naphthalen-1-ylurea with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[[(8S,9S)-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-9-yl]methyl]-1-methyl-3-naphthalen-1-ylurea?
The IUPAC name of 1-[[(8S,9S)-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-9-yl]methyl]-1-methyl-3-naphthalen-1-ylurea (CID 44505445) is 1-[[(8S,9S)-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-9-yl]methyl]-1-methyl-3-naphthalen-1-ylurea.
What is the SMILES notation for 1-[[(8S,9S)-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-9-yl]methyl]-1-methyl-3-naphthalen-1-ylurea?
The canonical SMILES for 1-[[(8S,9S)-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-9-yl]methyl]-1-methyl-3-naphthalen-1-ylurea is C[C@H]1CN([C@@H](C)CO)C(=O)CCCn2nncc2CO[C@@H]1CN(C)C(=O)Nc1cccc2ccccc12.
What is the InChIKey of 1-[[(8S,9S)-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-9-yl]methyl]-1-methyl-3-naphthalen-1-ylurea?
The InChIKey is BDQCUWSGKZTQJJ-ZYLNGJIFSA-N. The full InChI is InChI=1S/C27H36N6O4/c1-19-15-32(20(2)17-34)26(35)12-7-13-33-22(14-28-30-33)18-37-25(19)16-31(3)27(36)29-24-11-6-9-21-8-4-5-10-23(21)24/h4-6,8-11,14,19-20,25,34H,7,12-13,15-18H2,1-3H3,(H,29,36)/t19-,20-,25+/m0/s1.
What are the key properties of 1-[[(8S,9S)-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-9-yl]methyl]-1-methyl-3-naphthalen-1-ylurea?
1-[[(8S,9S)-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-9-yl]methyl]-1-methyl-3-naphthalen-1-ylurea has a molecular weight of 508.62 g/mol, XLogP of 3.12, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(8S,9S)-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-9-yl]methyl]-1-methyl-3-naphthalen-1-ylurea is sourced from PubChem (CID 44505445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).