(3S,6S,9S,12S,15S)-9,15-dibenzyl-1,7-dimethyl-3,6,12-tri(propan-2-yl)-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11,14-pentone

C35H49N5O5 — CID 56837417

About (3S,6S,9S,12S,15S)-9,15-dibenzyl-1,7-dimethyl-3,6,12-tri(propan-2-yl)-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11,14-pentone

(3S,6S,9S,12S,15S)-9,15-dibenzyl-1,7-dimethyl-3,6,12-tri(propan-2-yl)-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11,14-pentone (PubChem CID 56837417) has the molecular formula C35H49N5O5 and a molecular weight of 619.81 g/mol. Its IUPAC name is (3S,6S,9S,12S,15S)-9,15-dibenzyl-1,7-dimethyl-3,6,12-tri(propan-2-yl)-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11,14-pentone.

Molecular Properties

• Compound Name: (3S,6S,9S,12S,15S)-9,15-dibenzyl-1,7-dimethyl-3,6,12-tri(propan-2-yl)-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11,14-pentone
• PubChem CID: 56837417
• Molecular Formula: C35H49N5O5
• Molecular Weight: 619.81 g/mol
• Exact Mass: 619.37
• IUPAC Name: (3S,6S,9S,12S,15S)-9,15-dibenzyl-1,7-dimethyl-3,6,12-tri(propan-2-yl)-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11,14-pentone
• SMILES: CC(C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H](C(C)C)NC(=O)[C@H](C(C)C)N(C)C(=O)[C@H](Cc2ccccc2)NC1=O
• InChI: InChI=1S/C35H49N5O5/c1-21(2)28-32(42)36-26(19-24-15-11-9-12-16-24)34(44)40(8)30(23(5)6)33(43)38-29(22(3)4)35(45)39(7)27(31(41)37-28)20-25-17-13-10-14-18-25/h9-18,21-23,26-30H,19-20H2,1-8H3,(H,36,42)(H,37,41)(H,38,43)/t26-,27-,28-,29-,30-/m0/s1
• InChIKey: YZNPFEJXJFVLDJ-IIZANFQQSA-N
• XLogP: 2.56
• TPSA: 127.92 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	619.81
LogP ≤ 5	2.56
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (3S,6S,9S,12S,15S)-9,15-dibenzyl-1,7-dimethyl-3,6,12-tri(propan-2-yl)-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11,14-pentone?

The IUPAC name of (3S,6S,9S,12S,15S)-9,15-dibenzyl-1,7-dimethyl-3,6,12-tri(propan-2-yl)-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11,14-pentone (CID 56837417) is (3S,6S,9S,12S,15S)-9,15-dibenzyl-1,7-dimethyl-3,6,12-tri(propan-2-yl)-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11,14-pentone.

What is the SMILES notation for (3S,6S,9S,12S,15S)-9,15-dibenzyl-1,7-dimethyl-3,6,12-tri(propan-2-yl)-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11,14-pentone?

The canonical SMILES for (3S,6S,9S,12S,15S)-9,15-dibenzyl-1,7-dimethyl-3,6,12-tri(propan-2-yl)-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11,14-pentone is CC(C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H](C(C)C)NC(=O)[C@H](C(C)C)N(C)C(=O)[C@H](Cc2ccccc2)NC1=O.

What is the InChIKey of (3S,6S,9S,12S,15S)-9,15-dibenzyl-1,7-dimethyl-3,6,12-tri(propan-2-yl)-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11,14-pentone?

The InChIKey is YZNPFEJXJFVLDJ-IIZANFQQSA-N. The full InChI is InChI=1S/C35H49N5O5/c1-21(2)28-32(42)36-26(19-24-15-11-9-12-16-24)34(44)40(8)30(23(5)6)33(43)38-29(22(3)4)35(45)39(7)27(31(41)37-28)20-25-17-13-10-14-18-25/h9-18,21-23,26-30H,19-20H2,1-8H3,(H,36,42)(H,37,41)(H,38,43)/t26-,27-,28-,29-,30-/m0/s1.

What are the key properties of (3S,6S,9S,12S,15S)-9,15-dibenzyl-1,7-dimethyl-3,6,12-tri(propan-2-yl)-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11,14-pentone?

(3S,6S,9S,12S,15S)-9,15-dibenzyl-1,7-dimethyl-3,6,12-tri(propan-2-yl)-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11,14-pentone has a molecular weight of 619.81 g/mol, XLogP of 2.56, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,6S,9S,12S,15S)-9,15-dibenzyl-1,7-dimethyl-3,6,12-tri(propan-2-yl)-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11,14-pentone is sourced from PubChem (CID 56837417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).