1-[(4S,7S,8S)-5-(2-cyclopropylacetyl)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-phenylurea

C29H38N4O5 — CID 54631645

About 1-[(4S,7S,8S)-5-(2-cyclopropylacetyl)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-phenylurea

1-[(4S,7S,8S)-5-(2-cyclopropylacetyl)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-phenylurea (PubChem CID 54631645) has the molecular formula C29H38N4O5 and a molecular weight of 522.65 g/mol. Its IUPAC name is 1-[(4S,7S,8S)-5-(2-cyclopropylacetyl)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-phenylurea.

Molecular Properties

• Compound Name: 1-[(4S,7S,8S)-5-(2-cyclopropylacetyl)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-phenylurea
• PubChem CID: 54631645
• Molecular Formula: C29H38N4O5
• Molecular Weight: 522.65 g/mol
• Exact Mass: 522.28
• IUPAC Name: 1-[(4S,7S,8S)-5-(2-cyclopropylacetyl)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-phenylurea
• SMILES: CO[C@@H]1CN(C)C(=O)c2cc(NC(=O)Nc3ccccc3)ccc2OC[C@H](C)N(C(=O)CC2CC2)C[C@@H]1C
• InChI: InChI=1S/C29H38N4O5/c1-19-16-33(27(34)14-21-10-11-21)20(2)18-38-25-13-12-23(31-29(36)30-22-8-6-5-7-9-22)15-24(25)28(35)32(3)17-26(19)37-4/h5-9,12-13,15,19-21,26H,10-11,14,16-18H2,1-4H3,(H2,30,31,36)/t19-,20-,26+/m0/s1
• InChIKey: ZWMNFEZEGHFZOH-CUVVAGTFSA-N
• XLogP: 4.46
• TPSA: 100.21 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	522.65
LogP ≤ 5	4.46
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[(4S,7S,8S)-5-(2-cyclopropylacetyl)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-phenylurea?

The IUPAC name of 1-[(4S,7S,8S)-5-(2-cyclopropylacetyl)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-phenylurea (CID 54631645) is 1-[(4S,7S,8S)-5-(2-cyclopropylacetyl)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-phenylurea.

What is the SMILES notation for 1-[(4S,7S,8S)-5-(2-cyclopropylacetyl)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-phenylurea?

The canonical SMILES for 1-[(4S,7S,8S)-5-(2-cyclopropylacetyl)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-phenylurea is CO[C@@H]1CN(C)C(=O)c2cc(NC(=O)Nc3ccccc3)ccc2OC[C@H](C)N(C(=O)CC2CC2)C[C@@H]1C.

What is the InChIKey of 1-[(4S,7S,8S)-5-(2-cyclopropylacetyl)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-phenylurea?

The InChIKey is ZWMNFEZEGHFZOH-CUVVAGTFSA-N. The full InChI is InChI=1S/C29H38N4O5/c1-19-16-33(27(34)14-21-10-11-21)20(2)18-38-25-13-12-23(31-29(36)30-22-8-6-5-7-9-22)15-24(25)28(35)32(3)17-26(19)37-4/h5-9,12-13,15,19-21,26H,10-11,14,16-18H2,1-4H3,(H2,30,31,36)/t19-,20-,26+/m0/s1.

What are the key properties of 1-[(4S,7S,8S)-5-(2-cyclopropylacetyl)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-phenylurea?

1-[(4S,7S,8S)-5-(2-cyclopropylacetyl)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-phenylurea has a molecular weight of 522.65 g/mol, XLogP of 4.46, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(4S,7S,8S)-5-(2-cyclopropylacetyl)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-phenylurea is sourced from PubChem (CID 54631645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).