(3S,6R,9S,12S,18S)-18-benzyl-6,9,10-trimethyl-12-(2-methylpropyl)-3-propan-2-yl-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14-pentone

C29H46N6O5 — CID 135102383

About (3S,6R,9S,12S,18S)-18-benzyl-6,9,10-trimethyl-12-(2-methylpropyl)-3-propan-2-yl-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14-pentone

(3S,6R,9S,12S,18S)-18-benzyl-6,9,10-trimethyl-12-(2-methylpropyl)-3-propan-2-yl-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14-pentone (PubChem CID 135102383) has the molecular formula C29H46N6O5 and a molecular weight of 558.72 g/mol. Its IUPAC name is (3S,6R,9S,12S,18S)-18-benzyl-6,9,10-trimethyl-12-(2-methylpropyl)-3-propan-2-yl-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14-pentone.

Molecular Properties

• Compound Name: (3S,6R,9S,12S,18S)-18-benzyl-6,9,10-trimethyl-12-(2-methylpropyl)-3-propan-2-yl-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14-pentone
• PubChem CID: 135102383
• Molecular Formula: C29H46N6O5
• Molecular Weight: 558.72 g/mol
• Exact Mass: 558.35
• IUPAC Name: (3S,6R,9S,12S,18S)-18-benzyl-6,9,10-trimethyl-12-(2-methylpropyl)-3-propan-2-yl-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14-pentone
• SMILES: CC(C)C[C@@H]1NC(=O)CNC[C@H](Cc2ccccc2)NC(=O)[C@H](C(C)C)NC(=O)[C@@H](C)NC(=O)[C@H](C)N(C)C1=O
• InChI: InChI=1S/C29H46N6O5/c1-17(2)13-23-29(40)35(7)20(6)27(38)31-19(5)26(37)34-25(18(3)4)28(39)32-22(15-30-16-24(36)33-23)14-21-11-9-8-10-12-21/h8-12,17-20,22-23,25,30H,13-16H2,1-7H3,(H,31,38)(H,32,39)(H,33,36)(H,34,37)/t19-,20+,22+,23+,25+/m1/s1
• InChIKey: RIUBSUOZSPAHKK-WGWBVWISSA-N
• XLogP: 0.34
• TPSA: 148.74 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	558.72
LogP ≤ 5	0.34
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (3S,6R,9S,12S,18S)-18-benzyl-6,9,10-trimethyl-12-(2-methylpropyl)-3-propan-2-yl-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14-pentone?

The IUPAC name of (3S,6R,9S,12S,18S)-18-benzyl-6,9,10-trimethyl-12-(2-methylpropyl)-3-propan-2-yl-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14-pentone (CID 135102383) is (3S,6R,9S,12S,18S)-18-benzyl-6,9,10-trimethyl-12-(2-methylpropyl)-3-propan-2-yl-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14-pentone.

What is the SMILES notation for (3S,6R,9S,12S,18S)-18-benzyl-6,9,10-trimethyl-12-(2-methylpropyl)-3-propan-2-yl-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14-pentone?

The canonical SMILES for (3S,6R,9S,12S,18S)-18-benzyl-6,9,10-trimethyl-12-(2-methylpropyl)-3-propan-2-yl-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14-pentone is CC(C)C[C@@H]1NC(=O)CNC[C@H](Cc2ccccc2)NC(=O)[C@H](C(C)C)NC(=O)[C@@H](C)NC(=O)[C@H](C)N(C)C1=O.

What is the InChIKey of (3S,6R,9S,12S,18S)-18-benzyl-6,9,10-trimethyl-12-(2-methylpropyl)-3-propan-2-yl-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14-pentone?

The InChIKey is RIUBSUOZSPAHKK-WGWBVWISSA-N. The full InChI is InChI=1S/C29H46N6O5/c1-17(2)13-23-29(40)35(7)20(6)27(38)31-19(5)26(37)34-25(18(3)4)28(39)32-22(15-30-16-24(36)33-23)14-21-11-9-8-10-12-21/h8-12,17-20,22-23,25,30H,13-16H2,1-7H3,(H,31,38)(H,32,39)(H,33,36)(H,34,37)/t19-,20+,22+,23+,25+/m1/s1.

What are the key properties of (3S,6R,9S,12S,18S)-18-benzyl-6,9,10-trimethyl-12-(2-methylpropyl)-3-propan-2-yl-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14-pentone?

(3S,6R,9S,12S,18S)-18-benzyl-6,9,10-trimethyl-12-(2-methylpropyl)-3-propan-2-yl-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14-pentone has a molecular weight of 558.72 g/mol, XLogP of 0.34, 5 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,6R,9S,12S,18S)-18-benzyl-6,9,10-trimethyl-12-(2-methylpropyl)-3-propan-2-yl-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14-pentone is sourced from PubChem (CID 135102383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).