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

C28H49N5O5 — CID 139587146

IUPAC(3S,6R,9S,12R,15S)-6-butan-2-yl-3,12-bis(2-methylpropyl)-9-propan-2-yl-1,4,7,10,13-pentazabicyclo[13.3.0]octadecane-2,5,8,11,14-pentone
SMILESCCC(C)[C@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@@H](CC(C)C)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(C)C)NC1=O
InChIInChI=1S/C28H49N5O5/c1-9-18(8)23-27(37)30-20(14-16(4)5)28(38)33-12-10-11-21(33)25(35)29-19(13-15(2)3)24(34)31-22(17(6)7)26(36)32-23/h15-23H,9-14H2,1-8H3,(H,29,35)(H,30,37)(H,31,34)(H,32,36)/t18?,19-,20+,21+,22+,23-/m1/s1
InChIKeyXPNFTYQQDGDCDD-CYMAKUROSA-N
MW535.73 g/mol
LogP1.72
Rot. Bonds7

About (3S,6R,9S,12R,15S)-6-butan-2-yl-3,12-bis(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,12R,15S)-6-butan-2-yl-3,12-bis(2-methylpropyl)-9-propan-2-yl-1,4,7,10,13-pentazabicyclo[13.3.0]octadecane-2,5,8,11,14-pentone (PubChem CID 139587146) has the molecular formula C28H49N5O5 and a molecular weight of 535.73 g/mol. Its IUPAC name is (3S,6R,9S,12R,15S)-6-butan-2-yl-3,12-bis(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,12R,15S)-6-butan-2-yl-3,12-bis(2-methylpropyl)-9-propan-2-yl-1,4,7,10,13-pentazabicyclo[13.3.0]octadecane-2,5,8,11,14-pentone
PubChem CID139587146
Molecular FormulaC28H49N5O5
Molecular Weight535.73 g/mol
Exact Mass535.37
IUPAC Name(3S,6R,9S,12R,15S)-6-butan-2-yl-3,12-bis(2-methylpropyl)-9-propan-2-yl-1,4,7,10,13-pentazabicyclo[13.3.0]octadecane-2,5,8,11,14-pentone
SMILESCCC(C)[C@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@@H](CC(C)C)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(C)C)NC1=O
InChIInChI=1S/C28H49N5O5/c1-9-18(8)23-27(37)30-20(14-16(4)5)28(38)33-12-10-11-21(33)25(35)29-19(13-15(2)3)24(34)31-22(17(6)7)26(36)32-23/h15-23H,9-14H2,1-8H3,(H,29,35)(H,30,37)(H,31,34)(H,32,36)/t18?,19-,20+,21+,22+,23-/m1/s1
InChIKeyXPNFTYQQDGDCDD-CYMAKUROSA-N
XLogP1.72
TPSA136.71 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.73
LogP ≤ 51.72
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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

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Frequently Asked Questions

What is the IUPAC name of (3S,6R,9S,12R,15S)-6-butan-2-yl-3,12-bis(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,12R,15S)-6-butan-2-yl-3,12-bis(2-methylpropyl)-9-propan-2-yl-1,4,7,10,13-pentazabicyclo[13.3.0]octadecane-2,5,8,11,14-pentone (CID 139587146) is (3S,6R,9S,12R,15S)-6-butan-2-yl-3,12-bis(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,12R,15S)-6-butan-2-yl-3,12-bis(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,12R,15S)-6-butan-2-yl-3,12-bis(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](CC(C)C)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(C)C)NC1=O.
What is the InChIKey of (3S,6R,9S,12R,15S)-6-butan-2-yl-3,12-bis(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 XPNFTYQQDGDCDD-CYMAKUROSA-N. The full InChI is InChI=1S/C28H49N5O5/c1-9-18(8)23-27(37)30-20(14-16(4)5)28(38)33-12-10-11-21(33)25(35)29-19(13-15(2)3)24(34)31-22(17(6)7)26(36)32-23/h15-23H,9-14H2,1-8H3,(H,29,35)(H,30,37)(H,31,34)(H,32,36)/t18?,19-,20+,21+,22+,23-/m1/s1.
What are the key properties of (3S,6R,9S,12R,15S)-6-butan-2-yl-3,12-bis(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,12R,15S)-6-butan-2-yl-3,12-bis(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 535.73 g/mol, XLogP of 1.72, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6R,9S,12R,15S)-6-butan-2-yl-3,12-bis(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 139587146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).