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

C32H43IN4O4 — CID 66596103

About (6R,9R,12S)-12-(cyclopropylmethyl)-6-[(3-iodophenyl)methyl]-4-methyl-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)-12-(cyclopropylmethyl)-6-[(3-iodophenyl)methyl]-4-methyl-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 66596103) has the molecular formula C32H43IN4O4 and a molecular weight of 674.62 g/mol. Its IUPAC name is (6R,9R,12S)-12-(cyclopropylmethyl)-6-[(3-iodophenyl)methyl]-4-methyl-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)-12-(cyclopropylmethyl)-6-[(3-iodophenyl)methyl]-4-methyl-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: 66596103
• Molecular Formula: C32H43IN4O4
• Molecular Weight: 674.62 g/mol
• Exact Mass: 674.23
• IUPAC Name: (6R,9R,12S)-12-(cyclopropylmethyl)-6-[(3-iodophenyl)methyl]-4-methyl-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: CC1COc2ccccc2CCCNC(=O)[C@H](CC2CC2)NC(=O)[C@@H](C(C)C)NC(=O)[C@@H](Cc2cccc(I)c2)N1
• InChI: InChI=1S/C32H43IN4O4/c1-20(2)29-32(40)36-26(17-22-13-14-22)30(38)34-15-7-10-24-9-4-5-12-28(24)41-19-21(3)35-27(31(39)37-29)18-23-8-6-11-25(33)16-23/h4-6,8-9,11-12,16,20-22,26-27,29,35H,7,10,13-15,17-19H2,1-3H3,(H,34,38)(H,36,40)(H,37,39)/t21?,26-,27+,29+/m0/s1
• InChIKey: XSFCDSKGMYCSJS-ZSTGDIBRSA-N
• XLogP: 3.75
• 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	674.62
LogP ≤ 5	3.75
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)-12-(cyclopropylmethyl)-6-[(3-iodophenyl)methyl]-4-methyl-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)-12-(cyclopropylmethyl)-6-[(3-iodophenyl)methyl]-4-methyl-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 66596103) is (6R,9R,12S)-12-(cyclopropylmethyl)-6-[(3-iodophenyl)methyl]-4-methyl-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)-12-(cyclopropylmethyl)-6-[(3-iodophenyl)methyl]-4-methyl-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)-12-(cyclopropylmethyl)-6-[(3-iodophenyl)methyl]-4-methyl-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 CC1COc2ccccc2CCCNC(=O)[C@H](CC2CC2)NC(=O)[C@@H](C(C)C)NC(=O)[C@@H](Cc2cccc(I)c2)N1.

What is the InChIKey of (6R,9R,12S)-12-(cyclopropylmethyl)-6-[(3-iodophenyl)methyl]-4-methyl-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 XSFCDSKGMYCSJS-ZSTGDIBRSA-N. The full InChI is InChI=1S/C32H43IN4O4/c1-20(2)29-32(40)36-26(17-22-13-14-22)30(38)34-15-7-10-24-9-4-5-12-28(24)41-19-21(3)35-27(31(39)37-29)18-23-8-6-11-25(33)16-23/h4-6,8-9,11-12,16,20-22,26-27,29,35H,7,10,13-15,17-19H2,1-3H3,(H,34,38)(H,36,40)(H,37,39)/t21?,26-,27+,29+/m0/s1.

What are the key properties of (6R,9R,12S)-12-(cyclopropylmethyl)-6-[(3-iodophenyl)methyl]-4-methyl-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)-12-(cyclopropylmethyl)-6-[(3-iodophenyl)methyl]-4-methyl-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 674.62 g/mol, XLogP of 3.75, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (6R,9R,12S)-12-(cyclopropylmethyl)-6-[(3-iodophenyl)methyl]-4-methyl-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 66596103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).