1-cyclohexyl-3-[(2S,3S)-2-[[cyclopropylmethyl(methyl)amino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]urea

C27H42N4O4 — CID 134830015

About 1-cyclohexyl-3-[(2S,3S)-2-[[cyclopropylmethyl(methyl)amino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]urea

1-cyclohexyl-3-[(2S,3S)-2-[[cyclopropylmethyl(methyl)amino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]urea (PubChem CID 134830015) has the molecular formula C27H42N4O4 and a molecular weight of 486.66 g/mol. Its IUPAC name is 1-cyclohexyl-3-[(2S,3S)-2-[[cyclopropylmethyl(methyl)amino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]urea.

Molecular Properties

• Compound Name: 1-cyclohexyl-3-[(2S,3S)-2-[[cyclopropylmethyl(methyl)amino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]urea
• PubChem CID: 134830015
• Molecular Formula: C27H42N4O4
• Molecular Weight: 486.66 g/mol
• Exact Mass: 486.32
• IUPAC Name: 1-cyclohexyl-3-[(2S,3S)-2-[[cyclopropylmethyl(methyl)amino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]urea
• SMILES: C[C@H]1CN([C@@H](C)CO)C(=O)c2cc(NC(=O)NC3CCCCC3)ccc2O[C@@H]1CN(C)CC1CC1
• InChI: InChI=1S/C27H42N4O4/c1-18-14-31(19(2)17-32)26(33)23-13-22(29-27(34)28-21-7-5-4-6-8-21)11-12-24(23)35-25(18)16-30(3)15-20-9-10-20/h11-13,18-21,25,32H,4-10,14-17H2,1-3H3,(H2,28,29,34)/t18-,19-,25+/m0/s1
• InChIKey: GCNIWQACTKLYGG-XHNVNVPESA-N
• XLogP: 3.70
• TPSA: 94.14 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	486.66
LogP ≤ 5	3.70
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-cyclohexyl-3-[(2S,3S)-2-[[cyclopropylmethyl(methyl)amino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]urea?

The IUPAC name of 1-cyclohexyl-3-[(2S,3S)-2-[[cyclopropylmethyl(methyl)amino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]urea (CID 134830015) is 1-cyclohexyl-3-[(2S,3S)-2-[[cyclopropylmethyl(methyl)amino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]urea.

What is the SMILES notation for 1-cyclohexyl-3-[(2S,3S)-2-[[cyclopropylmethyl(methyl)amino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]urea?

The canonical SMILES for 1-cyclohexyl-3-[(2S,3S)-2-[[cyclopropylmethyl(methyl)amino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]urea is C[C@H]1CN([C@@H](C)CO)C(=O)c2cc(NC(=O)NC3CCCCC3)ccc2O[C@@H]1CN(C)CC1CC1.

What is the InChIKey of 1-cyclohexyl-3-[(2S,3S)-2-[[cyclopropylmethyl(methyl)amino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]urea?

The InChIKey is GCNIWQACTKLYGG-XHNVNVPESA-N. The full InChI is InChI=1S/C27H42N4O4/c1-18-14-31(19(2)17-32)26(33)23-13-22(29-27(34)28-21-7-5-4-6-8-21)11-12-24(23)35-25(18)16-30(3)15-20-9-10-20/h11-13,18-21,25,32H,4-10,14-17H2,1-3H3,(H2,28,29,34)/t18-,19-,25+/m0/s1.

What are the key properties of 1-cyclohexyl-3-[(2S,3S)-2-[[cyclopropylmethyl(methyl)amino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]urea?

1-cyclohexyl-3-[(2S,3S)-2-[[cyclopropylmethyl(methyl)amino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]urea has a molecular weight of 486.66 g/mol, XLogP of 3.70, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-cyclohexyl-3-[(2S,3S)-2-[[cyclopropylmethyl(methyl)amino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]urea is sourced from PubChem (CID 134830015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).