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

C35H48N6O7 — CID 135116210

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

(3S,6R,9S,12S,18R)-12-benzyl-16-(3-methoxypropanoyl)-3,9,10-trimethyl-18-phenyl-6-propan-2-yl-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14-pentone (PubChem CID 135116210) has the molecular formula C35H48N6O7 and a molecular weight of 664.80 g/mol. Its IUPAC name is (3S,6R,9S,12S,18R)-12-benzyl-16-(3-methoxypropanoyl)-3,9,10-trimethyl-18-phenyl-6-propan-2-yl-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14-pentone.

Molecular Properties

• Compound Name: (3S,6R,9S,12S,18R)-12-benzyl-16-(3-methoxypropanoyl)-3,9,10-trimethyl-18-phenyl-6-propan-2-yl-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14-pentone
• PubChem CID: 135116210
• Molecular Formula: C35H48N6O7
• Molecular Weight: 664.80 g/mol
• Exact Mass: 664.36
• IUPAC Name: (3S,6R,9S,12S,18R)-12-benzyl-16-(3-methoxypropanoyl)-3,9,10-trimethyl-18-phenyl-6-propan-2-yl-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14-pentone
• SMILES: COCCC(=O)N1CC(=O)N[C@@H](Cc2ccccc2)C(=O)N(C)[C@@H](C)C(=O)N[C@H](C(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](c2ccccc2)C1
• InChI: InChI=1S/C35H48N6O7/c1-22(2)31-34(46)36-23(3)32(44)38-28(26-15-11-8-12-16-26)20-41(30(43)17-18-48-6)21-29(42)37-27(19-25-13-9-7-10-14-25)35(47)40(5)24(4)33(45)39-31/h7-16,22-24,27-28,31H,17-21H2,1-6H3,(H,36,46)(H,37,42)(H,38,44)(H,39,45)/t23-,24-,27-,28-,31+/m0/s1
• InChIKey: MRUXAFJREQDJKP-KIVQYPQWSA-N
• XLogP: 0.94
• TPSA: 166.25 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	664.80
LogP ≤ 5	0.94
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of (3S,6R,9S,12S,18R)-12-benzyl-16-(3-methoxypropanoyl)-3,9,10-trimethyl-18-phenyl-6-propan-2-yl-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14-pentone (CID 135116210) is (3S,6R,9S,12S,18R)-12-benzyl-16-(3-methoxypropanoyl)-3,9,10-trimethyl-18-phenyl-6-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,18R)-12-benzyl-16-(3-methoxypropanoyl)-3,9,10-trimethyl-18-phenyl-6-propan-2-yl-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14-pentone?

The canonical SMILES for (3S,6R,9S,12S,18R)-12-benzyl-16-(3-methoxypropanoyl)-3,9,10-trimethyl-18-phenyl-6-propan-2-yl-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14-pentone is COCCC(=O)N1CC(=O)N[C@@H](Cc2ccccc2)C(=O)N(C)[C@@H](C)C(=O)N[C@H](C(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](c2ccccc2)C1.

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

The InChIKey is MRUXAFJREQDJKP-KIVQYPQWSA-N. The full InChI is InChI=1S/C35H48N6O7/c1-22(2)31-34(46)36-23(3)32(44)38-28(26-15-11-8-12-16-26)20-41(30(43)17-18-48-6)21-29(42)37-27(19-25-13-9-7-10-14-25)35(47)40(5)24(4)33(45)39-31/h7-16,22-24,27-28,31H,17-21H2,1-6H3,(H,36,46)(H,37,42)(H,38,44)(H,39,45)/t23-,24-,27-,28-,31+/m0/s1.

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

(3S,6R,9S,12S,18R)-12-benzyl-16-(3-methoxypropanoyl)-3,9,10-trimethyl-18-phenyl-6-propan-2-yl-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14-pentone has a molecular weight of 664.80 g/mol, XLogP of 0.94, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,6R,9S,12S,18R)-12-benzyl-16-(3-methoxypropanoyl)-3,9,10-trimethyl-18-phenyl-6-propan-2-yl-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14-pentone is sourced from PubChem (CID 135116210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).