(1S,4S,7S,10S,13S,16S)-7-(4-aminobutyl)-10-(2-methylpropyl)-4-propan-2-yl-3,6,9,12,19-pentazatricyclo[11.5.2.016,19]icosane-2,5,8,11,20-pentone

About (1S,4S,7S,10S,13S,16S)-7-(4-aminobutyl)-10-(2-methylpropyl)-4-propan-2-yl-3,6,9,12,19-pentazatricyclo[11.5.2.016,19]icosane-2,5,8,11,20-pentone

(1S,4S,7S,10S,13S,16S)-7-(4-aminobutyl)-10-(2-methylpropyl)-4-propan-2-yl-3,6,9,12,19-pentazatricyclo[11.5.2.016,19]icosane-2,5,8,11,20-pentone (PubChem CID 10940294) has the molecular formula C26H44N6O5 and a molecular weight of 520.68 g/mol. Its IUPAC name is (1S,4S,7S,10S,13S,16S)-7-(4-aminobutyl)-10-(2-methylpropyl)-4-propan-2-yl-3,6,9,12,19-pentazatricyclo[11.5.2.016,19]icosane-2,5,8,11,20-pentone.

Molecular Properties

Compound Name	(1S,4S,7S,10S,13S,16S)-7-(4-aminobutyl)-10-(2-methylpropyl)-4-propan-2-yl-3,6,9,12,19-pentazatricyclo[11.5.2.016,19]icosane-2,5,8,11,20-pentone
PubChem CID	10940294
Molecular Formula	C26H44N6O5
Molecular Weight	520.68 g/mol
Exact Mass	520.34
IUPAC Name	(1S,4S,7S,10S,13S,16S)-7-(4-aminobutyl)-10-(2-methylpropyl)-4-propan-2-yl-3,6,9,12,19-pentazatricyclo[11.5.2.016,19]icosane-2,5,8,11,20-pentone
SMILES	CC(C)C[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@H](C(C)C)NC(=O)[C@@H]2CC[C@@H]3CC[C@H](NC1=O)C(=O)N32
InChI	InChI=1S/C26H44N6O5/c1-14(2)13-19-23(34)29-18-10-8-16-9-11-20(32(16)26(18)37)24(35)31-21(15(3)4)25(36)28-17(22(33)30-19)7-5-6-12-27/h14-21H,5-13,27H2,1-4H3,(H,28,36)(H,29,34)(H,30,33)(H,31,35)/t16-,17-,18-,19-,20-,21-/m0/s1
InChIKey	UQNWKRJKFALLGY-PXQJOHHUSA-N
XLogP	-0.08
TPSA	162.73 Å²
H-Bond Donors	5
H-Bond Acceptors	6
Rotatable Bonds	7
Heavy Atoms	37
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	520.68
LogP ≤ 5	-0.08
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of (1S,4S,7S,10S,13S,16S)-7-(4-aminobutyl)-10-(2-methylpropyl)-4-propan-2-yl-3,6,9,12,19-pentazatricyclo[11.5.2.016,19]icosane-2,5,8,11,20-pentone?

The IUPAC name of (1S,4S,7S,10S,13S,16S)-7-(4-aminobutyl)-10-(2-methylpropyl)-4-propan-2-yl-3,6,9,12,19-pentazatricyclo[11.5.2.016,19]icosane-2,5,8,11,20-pentone (CID 10940294) is (1S,4S,7S,10S,13S,16S)-7-(4-aminobutyl)-10-(2-methylpropyl)-4-propan-2-yl-3,6,9,12,19-pentazatricyclo[11.5.2.016,19]icosane-2,5,8,11,20-pentone.

What is the SMILES notation for (1S,4S,7S,10S,13S,16S)-7-(4-aminobutyl)-10-(2-methylpropyl)-4-propan-2-yl-3,6,9,12,19-pentazatricyclo[11.5.2.016,19]icosane-2,5,8,11,20-pentone?

The canonical SMILES for (1S,4S,7S,10S,13S,16S)-7-(4-aminobutyl)-10-(2-methylpropyl)-4-propan-2-yl-3,6,9,12,19-pentazatricyclo[11.5.2.016,19]icosane-2,5,8,11,20-pentone is CC(C)C[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@H](C(C)C)NC(=O)[C@@H]2CC[C@@H]3CC[C@H](NC1=O)C(=O)N32.

What is the InChIKey of (1S,4S,7S,10S,13S,16S)-7-(4-aminobutyl)-10-(2-methylpropyl)-4-propan-2-yl-3,6,9,12,19-pentazatricyclo[11.5.2.016,19]icosane-2,5,8,11,20-pentone?

The InChIKey is UQNWKRJKFALLGY-PXQJOHHUSA-N. The full InChI is InChI=1S/C26H44N6O5/c1-14(2)13-19-23(34)29-18-10-8-16-9-11-20(32(16)26(18)37)24(35)31-21(15(3)4)25(36)28-17(22(33)30-19)7-5-6-12-27/h14-21H,5-13,27H2,1-4H3,(H,28,36)(H,29,34)(H,30,33)(H,31,35)/t16-,17-,18-,19-,20-,21-/m0/s1.

What are the key properties of (1S,4S,7S,10S,13S,16S)-7-(4-aminobutyl)-10-(2-methylpropyl)-4-propan-2-yl-3,6,9,12,19-pentazatricyclo[11.5.2.016,19]icosane-2,5,8,11,20-pentone?

(1S,4S,7S,10S,13S,16S)-7-(4-aminobutyl)-10-(2-methylpropyl)-4-propan-2-yl-3,6,9,12,19-pentazatricyclo[11.5.2.016,19]icosane-2,5,8,11,20-pentone has a molecular weight of 520.68 g/mol, XLogP of -0.08, 7 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,4S,7S,10S,13S,16S)-7-(4-aminobutyl)-10-(2-methylpropyl)-4-propan-2-yl-3,6,9,12,19-pentazatricyclo[11.5.2.016,19]icosane-2,5,8,11,20-pentone is sourced from PubChem (CID 10940294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).