(6R,9R,12S)-6-[(4-chloro-3-iodophenyl)methyl]-12-(cyclopropylmethyl)-9-propan-2-yl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione

C31H40ClIN4O4 — CID 66596102

About (6R,9R,12S)-6-[(4-chloro-3-iodophenyl)methyl]-12-(cyclopropylmethyl)-9-propan-2-yl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione

(6R,9R,12S)-6-[(4-chloro-3-iodophenyl)methyl]-12-(cyclopropylmethyl)-9-propan-2-yl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione (PubChem CID 66596102) has the molecular formula C31H40ClIN4O4 and a molecular weight of 695.04 g/mol. Its IUPAC name is (6R,9R,12S)-6-[(4-chloro-3-iodophenyl)methyl]-12-(cyclopropylmethyl)-9-propan-2-yl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione.

Molecular Properties

• Compound Name: (6R,9R,12S)-6-[(4-chloro-3-iodophenyl)methyl]-12-(cyclopropylmethyl)-9-propan-2-yl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione
• PubChem CID: 66596102
• Molecular Formula: C31H40ClIN4O4
• Molecular Weight: 695.04 g/mol
• Exact Mass: 694.18
• IUPAC Name: (6R,9R,12S)-6-[(4-chloro-3-iodophenyl)methyl]-12-(cyclopropylmethyl)-9-propan-2-yl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione
• SMILES: CC(C)[C@H]1NC(=O)[C@@H](Cc2ccc(Cl)c(I)c2)NCCOc2ccccc2CCCNC(=O)[C@H](CC2CC2)NC1=O
• InChI: InChI=1S/C31H40ClIN4O4/c1-19(2)28-31(40)36-26(17-20-9-10-20)29(38)35-13-5-7-22-6-3-4-8-27(22)41-15-14-34-25(30(39)37-28)18-21-11-12-23(32)24(33)16-21/h3-4,6,8,11-12,16,19-20,25-26,28,34H,5,7,9-10,13-15,17-18H2,1-2H3,(H,35,38)(H,36,40)(H,37,39)/t25-,26+,28-/m1/s1
• InChIKey: MAFGPUMVQVGDQZ-FULLSBAXSA-N
• XLogP: 4.01
• TPSA: 108.56 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	695.04
LogP ≤ 5	4.01
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (6R,9R,12S)-6-[(4-chloro-3-iodophenyl)methyl]-12-(cyclopropylmethyl)-9-propan-2-yl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione?

The IUPAC name of (6R,9R,12S)-6-[(4-chloro-3-iodophenyl)methyl]-12-(cyclopropylmethyl)-9-propan-2-yl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione (CID 66596102) is (6R,9R,12S)-6-[(4-chloro-3-iodophenyl)methyl]-12-(cyclopropylmethyl)-9-propan-2-yl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione.

What is the SMILES notation for (6R,9R,12S)-6-[(4-chloro-3-iodophenyl)methyl]-12-(cyclopropylmethyl)-9-propan-2-yl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione?

The canonical SMILES for (6R,9R,12S)-6-[(4-chloro-3-iodophenyl)methyl]-12-(cyclopropylmethyl)-9-propan-2-yl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione is CC(C)[C@H]1NC(=O)[C@@H](Cc2ccc(Cl)c(I)c2)NCCOc2ccccc2CCCNC(=O)[C@H](CC2CC2)NC1=O.

What is the InChIKey of (6R,9R,12S)-6-[(4-chloro-3-iodophenyl)methyl]-12-(cyclopropylmethyl)-9-propan-2-yl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione?

The InChIKey is MAFGPUMVQVGDQZ-FULLSBAXSA-N. The full InChI is InChI=1S/C31H40ClIN4O4/c1-19(2)28-31(40)36-26(17-20-9-10-20)29(38)35-13-5-7-22-6-3-4-8-27(22)41-15-14-34-25(30(39)37-28)18-21-11-12-23(32)24(33)16-21/h3-4,6,8,11-12,16,19-20,25-26,28,34H,5,7,9-10,13-15,17-18H2,1-2H3,(H,35,38)(H,36,40)(H,37,39)/t25-,26+,28-/m1/s1.

What are the key properties of (6R,9R,12S)-6-[(4-chloro-3-iodophenyl)methyl]-12-(cyclopropylmethyl)-9-propan-2-yl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione?

(6R,9R,12S)-6-[(4-chloro-3-iodophenyl)methyl]-12-(cyclopropylmethyl)-9-propan-2-yl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione has a molecular weight of 695.04 g/mol, XLogP of 4.01, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (6R,9R,12S)-6-[(4-chloro-3-iodophenyl)methyl]-12-(cyclopropylmethyl)-9-propan-2-yl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione is sourced from PubChem (CID 66596102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).