(6R,9R,12S)-6-[(4-methoxyphenyl)methyl]-7,10,13-trioxo-9-propan-2-yl-12-propyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(18),19,21-triene-20-carboximidamide

C32H46N6O5 — CID 89114050

About (6R,9R,12S)-6-[(4-methoxyphenyl)methyl]-7,10,13-trioxo-9-propan-2-yl-12-propyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(18),19,21-triene-20-carboximidamide

(6R,9R,12S)-6-[(4-methoxyphenyl)methyl]-7,10,13-trioxo-9-propan-2-yl-12-propyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(18),19,21-triene-20-carboximidamide (PubChem CID 89114050) has the molecular formula C32H46N6O5 and a molecular weight of 594.76 g/mol. Its IUPAC name is (6R,9R,12S)-6-[(4-methoxyphenyl)methyl]-7,10,13-trioxo-9-propan-2-yl-12-propyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(18),19,21-triene-20-carboximidamide.

Molecular Properties

• Compound Name: (6R,9R,12S)-6-[(4-methoxyphenyl)methyl]-7,10,13-trioxo-9-propan-2-yl-12-propyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(18),19,21-triene-20-carboximidamide
• PubChem CID: 89114050
• Molecular Formula: C32H46N6O5
• Molecular Weight: 594.76 g/mol
• Exact Mass: 594.35
• IUPAC Name: (6R,9R,12S)-6-[(4-methoxyphenyl)methyl]-7,10,13-trioxo-9-propan-2-yl-12-propyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(18),19,21-triene-20-carboximidamide
• SMILES: [H]/N=C(\N)c1ccc2c(c1)CCCNC(=O)[C@H](CCC)NC(=O)[C@@H](C(C)C)NC(=O)[C@@H](Cc1ccc(OC)cc1)NCCO2
• InChI: InChI=1S/C32H46N6O5/c1-5-7-25-30(39)36-15-6-8-22-19-23(29(33)34)11-14-27(22)43-17-16-35-26(18-21-9-12-24(42-4)13-10-21)31(40)38-28(20(2)3)32(41)37-25/h9-14,19-20,25-26,28,35H,5-8,15-18H2,1-4H3,(H3,33,34)(H,36,39)(H,37,41)(H,38,40)/t25-,26+,28+/m0/s1
• InChIKey: PATATHSFNCNYNJ-ZRRKCSAHSA-N
• XLogP: 2.05
• TPSA: 167.66 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	594.76
LogP ≤ 5	2.05
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (6R,9R,12S)-6-[(4-methoxyphenyl)methyl]-7,10,13-trioxo-9-propan-2-yl-12-propyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(18),19,21-triene-20-carboximidamide?

The IUPAC name of (6R,9R,12S)-6-[(4-methoxyphenyl)methyl]-7,10,13-trioxo-9-propan-2-yl-12-propyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(18),19,21-triene-20-carboximidamide (CID 89114050) is (6R,9R,12S)-6-[(4-methoxyphenyl)methyl]-7,10,13-trioxo-9-propan-2-yl-12-propyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(18),19,21-triene-20-carboximidamide.

What is the SMILES notation for (6R,9R,12S)-6-[(4-methoxyphenyl)methyl]-7,10,13-trioxo-9-propan-2-yl-12-propyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(18),19,21-triene-20-carboximidamide?

The canonical SMILES for (6R,9R,12S)-6-[(4-methoxyphenyl)methyl]-7,10,13-trioxo-9-propan-2-yl-12-propyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(18),19,21-triene-20-carboximidamide is [H]/N=C(\N)c1ccc2c(c1)CCCNC(=O)[C@H](CCC)NC(=O)[C@@H](C(C)C)NC(=O)[C@@H](Cc1ccc(OC)cc1)NCCO2.

What is the InChIKey of (6R,9R,12S)-6-[(4-methoxyphenyl)methyl]-7,10,13-trioxo-9-propan-2-yl-12-propyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(18),19,21-triene-20-carboximidamide?

The InChIKey is PATATHSFNCNYNJ-ZRRKCSAHSA-N. The full InChI is InChI=1S/C32H46N6O5/c1-5-7-25-30(39)36-15-6-8-22-19-23(29(33)34)11-14-27(22)43-17-16-35-26(18-21-9-12-24(42-4)13-10-21)31(40)38-28(20(2)3)32(41)37-25/h9-14,19-20,25-26,28,35H,5-8,15-18H2,1-4H3,(H3,33,34)(H,36,39)(H,37,41)(H,38,40)/t25-,26+,28+/m0/s1.

What are the key properties of (6R,9R,12S)-6-[(4-methoxyphenyl)methyl]-7,10,13-trioxo-9-propan-2-yl-12-propyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(18),19,21-triene-20-carboximidamide?

(6R,9R,12S)-6-[(4-methoxyphenyl)methyl]-7,10,13-trioxo-9-propan-2-yl-12-propyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(18),19,21-triene-20-carboximidamide has a molecular weight of 594.76 g/mol, XLogP of 2.05, 7 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (6R,9R,12S)-6-[(4-methoxyphenyl)methyl]-7,10,13-trioxo-9-propan-2-yl-12-propyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(18),19,21-triene-20-carboximidamide is sourced from PubChem (CID 89114050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).