12-butan-2-yl-19-butyl-6-(1-hydroxyethyl)-9-(hydroxymethyl)-16,18-dimethyl-15-(2-methylpropyl)-1-oxa-4,7,10,13,16-pentazacyclononadecane-2,5,8,11,14,17-hexone

C30H53N5O9 — CID 3058081

IUPAC12-butan-2-yl-19-butyl-6-(1-hydroxyethyl)-9-(hydroxymethyl)-16,18-dimethyl-15-(2-methylpropyl)-1-oxa-4,7,10,13,16-pentazacyclononadecane-2,5,8,11,14,17-hexone
SMILESCCCCC1OC(=O)CNC(=O)C(C(C)O)NC(=O)C(CO)NC(=O)C(C(C)CC)NC(=O)C(CC(C)C)N(C)C(=O)C1C
InChIInChI=1S/C30H53N5O9/c1-9-11-12-22-18(6)30(43)35(8)21(13-16(3)4)27(40)33-24(17(5)10-2)29(42)32-20(15-36)26(39)34-25(19(7)37)28(41)31-14-23(38)44-22/h16-22,24-25,36-37H,9-15H2,1-8H3,(H,31,41)(H,32,42)(H,33,40)(H,34,39)
InChIKeyFGESHKULHDNOBC-UHFFFAOYSA-N
MW627.78 g/mol
LogP-0.40
Rot. Bonds9

About 12-butan-2-yl-19-butyl-6-(1-hydroxyethyl)-9-(hydroxymethyl)-16,18-dimethyl-15-(2-methylpropyl)-1-oxa-4,7,10,13,16-pentazacyclononadecane-2,5,8,11,14,17-hexone

12-butan-2-yl-19-butyl-6-(1-hydroxyethyl)-9-(hydroxymethyl)-16,18-dimethyl-15-(2-methylpropyl)-1-oxa-4,7,10,13,16-pentazacyclononadecane-2,5,8,11,14,17-hexone (PubChem CID 3058081) has the molecular formula C30H53N5O9 and a molecular weight of 627.78 g/mol. Its IUPAC name is 12-butan-2-yl-19-butyl-6-(1-hydroxyethyl)-9-(hydroxymethyl)-16,18-dimethyl-15-(2-methylpropyl)-1-oxa-4,7,10,13,16-pentazacyclononadecane-2,5,8,11,14,17-hexone.

Molecular Properties

Compound Name12-butan-2-yl-19-butyl-6-(1-hydroxyethyl)-9-(hydroxymethyl)-16,18-dimethyl-15-(2-methylpropyl)-1-oxa-4,7,10,13,16-pentazacyclononadecane-2,5,8,11,14,17-hexone
PubChem CID3058081
Molecular FormulaC30H53N5O9
Molecular Weight627.78 g/mol
Exact Mass627.38
IUPAC Name12-butan-2-yl-19-butyl-6-(1-hydroxyethyl)-9-(hydroxymethyl)-16,18-dimethyl-15-(2-methylpropyl)-1-oxa-4,7,10,13,16-pentazacyclononadecane-2,5,8,11,14,17-hexone
SMILESCCCCC1OC(=O)CNC(=O)C(C(C)O)NC(=O)C(CO)NC(=O)C(C(C)CC)NC(=O)C(CC(C)C)N(C)C(=O)C1C
InChIInChI=1S/C30H53N5O9/c1-9-11-12-22-18(6)30(43)35(8)21(13-16(3)4)27(40)33-24(17(5)10-2)29(42)32-20(15-36)26(39)34-25(19(7)37)28(41)31-14-23(38)44-22/h16-22,24-25,36-37H,9-15H2,1-8H3,(H,31,41)(H,32,42)(H,33,40)(H,34,39)
InChIKeyFGESHKULHDNOBC-UHFFFAOYSA-N
XLogP-0.40
TPSA203.47 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500627.78
LogP ≤ 5-0.40
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Analyze 12-butan-2-yl-19-butyl-6-(1-hydroxyethyl)-9-(hydroxymethyl)-16,18-dimethyl-15-(2-methylpropyl)-1-oxa-4,7,10,13,16-pentazacyclononadecane-2,5,8,11,14,17-hexone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Pepstatin
CID 5478883
Acetylpepstatin
CID 5481345
MART-1 (27-35) (human)
CID 9897305
Dihydrocyclosporin A
CID 25023708
3-Hydroxy-6-methyl-4-(3-methyl-2-(3-methyl-2-(3-methyl-butyrylamino)-butyrylamino)-butyrylamino)-heptanoic acid ethyl ester
CID 444340
cyclo[Gly-ObAla(2R-Me,3R-hexyl)-N(Me)Leu-aIle-Ser-aThr]
CID 11479333
pepstatin A(1-)
CID 24916841
Microcolin M
CID 139291861
Emericellamide A
CID 16216151
Emericellamide B
CID 16216152
Rencofilstat
CID 134812041
Globomycin
CID 115071

Frequently Asked Questions

What is the IUPAC name of 12-butan-2-yl-19-butyl-6-(1-hydroxyethyl)-9-(hydroxymethyl)-16,18-dimethyl-15-(2-methylpropyl)-1-oxa-4,7,10,13,16-pentazacyclononadecane-2,5,8,11,14,17-hexone?
The IUPAC name of 12-butan-2-yl-19-butyl-6-(1-hydroxyethyl)-9-(hydroxymethyl)-16,18-dimethyl-15-(2-methylpropyl)-1-oxa-4,7,10,13,16-pentazacyclononadecane-2,5,8,11,14,17-hexone (CID 3058081) is 12-butan-2-yl-19-butyl-6-(1-hydroxyethyl)-9-(hydroxymethyl)-16,18-dimethyl-15-(2-methylpropyl)-1-oxa-4,7,10,13,16-pentazacyclononadecane-2,5,8,11,14,17-hexone.
What is the SMILES notation for 12-butan-2-yl-19-butyl-6-(1-hydroxyethyl)-9-(hydroxymethyl)-16,18-dimethyl-15-(2-methylpropyl)-1-oxa-4,7,10,13,16-pentazacyclononadecane-2,5,8,11,14,17-hexone?
The canonical SMILES for 12-butan-2-yl-19-butyl-6-(1-hydroxyethyl)-9-(hydroxymethyl)-16,18-dimethyl-15-(2-methylpropyl)-1-oxa-4,7,10,13,16-pentazacyclononadecane-2,5,8,11,14,17-hexone is CCCCC1OC(=O)CNC(=O)C(C(C)O)NC(=O)C(CO)NC(=O)C(C(C)CC)NC(=O)C(CC(C)C)N(C)C(=O)C1C.
What is the InChIKey of 12-butan-2-yl-19-butyl-6-(1-hydroxyethyl)-9-(hydroxymethyl)-16,18-dimethyl-15-(2-methylpropyl)-1-oxa-4,7,10,13,16-pentazacyclononadecane-2,5,8,11,14,17-hexone?
The InChIKey is FGESHKULHDNOBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H53N5O9/c1-9-11-12-22-18(6)30(43)35(8)21(13-16(3)4)27(40)33-24(17(5)10-2)29(42)32-20(15-36)26(39)34-25(19(7)37)28(41)31-14-23(38)44-22/h16-22,24-25,36-37H,9-15H2,1-8H3,(H,31,41)(H,32,42)(H,33,40)(H,34,39).
What are the key properties of 12-butan-2-yl-19-butyl-6-(1-hydroxyethyl)-9-(hydroxymethyl)-16,18-dimethyl-15-(2-methylpropyl)-1-oxa-4,7,10,13,16-pentazacyclononadecane-2,5,8,11,14,17-hexone?
12-butan-2-yl-19-butyl-6-(1-hydroxyethyl)-9-(hydroxymethyl)-16,18-dimethyl-15-(2-methylpropyl)-1-oxa-4,7,10,13,16-pentazacyclononadecane-2,5,8,11,14,17-hexone has a molecular weight of 627.78 g/mol, XLogP of -0.40, 9 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 12-butan-2-yl-19-butyl-6-(1-hydroxyethyl)-9-(hydroxymethyl)-16,18-dimethyl-15-(2-methylpropyl)-1-oxa-4,7,10,13,16-pentazacyclononadecane-2,5,8,11,14,17-hexone is sourced from PubChem (CID 3058081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).