(3S,6R,9S,12S,15S)-12-benzyl-6-butan-2-yl-13-methyl-3-(2-methylpropyl)-9-propan-2-yl-1,4,7,10,13-pentazabicyclo[13.3.0]octadecane-2,5,8,11,14-pentone

C32H49N5O5 — CID 71591638

About (3S,6R,9S,12S,15S)-12-benzyl-6-butan-2-yl-13-methyl-3-(2-methylpropyl)-9-propan-2-yl-1,4,7,10,13-pentazabicyclo[13.3.0]octadecane-2,5,8,11,14-pentone

(3S,6R,9S,12S,15S)-12-benzyl-6-butan-2-yl-13-methyl-3-(2-methylpropyl)-9-propan-2-yl-1,4,7,10,13-pentazabicyclo[13.3.0]octadecane-2,5,8,11,14-pentone (PubChem CID 71591638) has the molecular formula C32H49N5O5 and a molecular weight of 583.77 g/mol. Its IUPAC name is (3S,6R,9S,12S,15S)-12-benzyl-6-butan-2-yl-13-methyl-3-(2-methylpropyl)-9-propan-2-yl-1,4,7,10,13-pentazabicyclo[13.3.0]octadecane-2,5,8,11,14-pentone.

Molecular Properties

• Compound Name: (3S,6R,9S,12S,15S)-12-benzyl-6-butan-2-yl-13-methyl-3-(2-methylpropyl)-9-propan-2-yl-1,4,7,10,13-pentazabicyclo[13.3.0]octadecane-2,5,8,11,14-pentone
• PubChem CID: 71591638
• Molecular Formula: C32H49N5O5
• Molecular Weight: 583.77 g/mol
• Exact Mass: 583.37
• IUPAC Name: (3S,6R,9S,12S,15S)-12-benzyl-6-butan-2-yl-13-methyl-3-(2-methylpropyl)-9-propan-2-yl-1,4,7,10,13-pentazabicyclo[13.3.0]octadecane-2,5,8,11,14-pentone
• SMILES: CCC(C)[C@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@@H]2CCCN2C(=O)[C@H](CC(C)C)NC1=O
• InChI: InChI=1S/C32H49N5O5/c1-8-21(6)27-30(40)33-23(17-19(2)3)31(41)37-16-12-15-24(37)32(42)36(7)25(18-22-13-10-9-11-14-22)28(38)34-26(20(4)5)29(39)35-27/h9-11,13-14,19-21,23-27H,8,12,15-18H2,1-7H3,(H,33,40)(H,34,38)(H,35,39)/t21?,23-,24-,25-,26-,27+/m0/s1
• InChIKey: NSBVGLQWOAQURC-OLKMTBAESA-N
• XLogP: 2.26
• TPSA: 127.92 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	583.77
LogP ≤ 5	2.26
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (3S,6R,9S,12S,15S)-12-benzyl-6-butan-2-yl-13-methyl-3-(2-methylpropyl)-9-propan-2-yl-1,4,7,10,13-pentazabicyclo[13.3.0]octadecane-2,5,8,11,14-pentone?

The IUPAC name of (3S,6R,9S,12S,15S)-12-benzyl-6-butan-2-yl-13-methyl-3-(2-methylpropyl)-9-propan-2-yl-1,4,7,10,13-pentazabicyclo[13.3.0]octadecane-2,5,8,11,14-pentone (CID 71591638) is (3S,6R,9S,12S,15S)-12-benzyl-6-butan-2-yl-13-methyl-3-(2-methylpropyl)-9-propan-2-yl-1,4,7,10,13-pentazabicyclo[13.3.0]octadecane-2,5,8,11,14-pentone.

What is the SMILES notation for (3S,6R,9S,12S,15S)-12-benzyl-6-butan-2-yl-13-methyl-3-(2-methylpropyl)-9-propan-2-yl-1,4,7,10,13-pentazabicyclo[13.3.0]octadecane-2,5,8,11,14-pentone?

The canonical SMILES for (3S,6R,9S,12S,15S)-12-benzyl-6-butan-2-yl-13-methyl-3-(2-methylpropyl)-9-propan-2-yl-1,4,7,10,13-pentazabicyclo[13.3.0]octadecane-2,5,8,11,14-pentone is CCC(C)[C@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@@H]2CCCN2C(=O)[C@H](CC(C)C)NC1=O.

What is the InChIKey of (3S,6R,9S,12S,15S)-12-benzyl-6-butan-2-yl-13-methyl-3-(2-methylpropyl)-9-propan-2-yl-1,4,7,10,13-pentazabicyclo[13.3.0]octadecane-2,5,8,11,14-pentone?

The InChIKey is NSBVGLQWOAQURC-OLKMTBAESA-N. The full InChI is InChI=1S/C32H49N5O5/c1-8-21(6)27-30(40)33-23(17-19(2)3)31(41)37-16-12-15-24(37)32(42)36(7)25(18-22-13-10-9-11-14-22)28(38)34-26(20(4)5)29(39)35-27/h9-11,13-14,19-21,23-27H,8,12,15-18H2,1-7H3,(H,33,40)(H,34,38)(H,35,39)/t21?,23-,24-,25-,26-,27+/m0/s1.

What are the key properties of (3S,6R,9S,12S,15S)-12-benzyl-6-butan-2-yl-13-methyl-3-(2-methylpropyl)-9-propan-2-yl-1,4,7,10,13-pentazabicyclo[13.3.0]octadecane-2,5,8,11,14-pentone?

(3S,6R,9S,12S,15S)-12-benzyl-6-butan-2-yl-13-methyl-3-(2-methylpropyl)-9-propan-2-yl-1,4,7,10,13-pentazabicyclo[13.3.0]octadecane-2,5,8,11,14-pentone has a molecular weight of 583.77 g/mol, XLogP of 2.26, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,6R,9S,12S,15S)-12-benzyl-6-butan-2-yl-13-methyl-3-(2-methylpropyl)-9-propan-2-yl-1,4,7,10,13-pentazabicyclo[13.3.0]octadecane-2,5,8,11,14-pentone is sourced from PubChem (CID 71591638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).