(3S,6S,9S,12S,15S)-3-(4-aminobutyl)-9-benzhydryl-15-(2-methylpropyl)-12-propan-2-yl-6-[[4-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]methyl]-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11,14-pentone

C43H55F3N6O6 — CID 122184053

IUPAC(3S,6S,9S,12S,15S)-3-(4-aminobutyl)-9-benzhydryl-15-(2-methylpropyl)-12-propan-2-yl-6-[[4-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]methyl]-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11,14-pentone
SMILESCC(C)C[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2ccc(C(O)C(F)(F)F)cc2)NC(=O)[C@H](C(c2ccccc2)c2ccccc2)NC(=O)[C@H](C(C)C)NC1=O
InChIInChI=1S/C43H55F3N6O6/c1-25(2)23-32-40(56)51-35(26(3)4)41(57)52-36(34(28-13-7-5-8-14-28)29-15-9-6-10-16-29)42(58)50-33(39(55)48-31(38(54)49-32)17-11-12-22-47)24-27-18-20-30(21-19-27)37(53)43(44,45)46/h5-10,13-16,18-21,25-26,31-37,53H,11-12,17,22-24,47H2,1-4H3,(H,48,55)(H,49,54)(H,50,58)(H,51,56)(H,52,57)/t31-,32-,33-,35-,36-,37?/m0/s1
InChIKeyJKXVPTXZNKLJSO-DNLDSLADSA-N
MW808.94 g/mol
LogP3.93
Rot. Bonds13

About (3S,6S,9S,12S,15S)-3-(4-aminobutyl)-9-benzhydryl-15-(2-methylpropyl)-12-propan-2-yl-6-[[4-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]methyl]-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11,14-pentone

(3S,6S,9S,12S,15S)-3-(4-aminobutyl)-9-benzhydryl-15-(2-methylpropyl)-12-propan-2-yl-6-[[4-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]methyl]-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11,14-pentone (PubChem CID 122184053) has the molecular formula C43H55F3N6O6 and a molecular weight of 808.94 g/mol. Its IUPAC name is (3S,6S,9S,12S,15S)-3-(4-aminobutyl)-9-benzhydryl-15-(2-methylpropyl)-12-propan-2-yl-6-[[4-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]methyl]-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11,14-pentone.

Molecular Properties

Compound Name(3S,6S,9S,12S,15S)-3-(4-aminobutyl)-9-benzhydryl-15-(2-methylpropyl)-12-propan-2-yl-6-[[4-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]methyl]-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11,14-pentone
PubChem CID122184053
Molecular FormulaC43H55F3N6O6
Molecular Weight808.94 g/mol
Exact Mass808.41
IUPAC Name(3S,6S,9S,12S,15S)-3-(4-aminobutyl)-9-benzhydryl-15-(2-methylpropyl)-12-propan-2-yl-6-[[4-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]methyl]-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11,14-pentone
SMILESCC(C)C[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2ccc(C(O)C(F)(F)F)cc2)NC(=O)[C@H](C(c2ccccc2)c2ccccc2)NC(=O)[C@H](C(C)C)NC1=O
InChIInChI=1S/C43H55F3N6O6/c1-25(2)23-32-40(56)51-35(26(3)4)41(57)52-36(34(28-13-7-5-8-14-28)29-15-9-6-10-16-29)42(58)50-33(39(55)48-31(38(54)49-32)17-11-12-22-47)24-27-18-20-30(21-19-27)37(53)43(44,45)46/h5-10,13-16,18-21,25-26,31-37,53H,11-12,17,22-24,47H2,1-4H3,(H,48,55)(H,49,54)(H,50,58)(H,51,56)(H,52,57)/t31-,32-,33-,35-,36-,37?/m0/s1
InChIKeyJKXVPTXZNKLJSO-DNLDSLADSA-N
XLogP3.93
TPSA191.75 Ų
H-Bond Donors7
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500808.94
LogP ≤ 53.93
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (3S,6S,9S,12S,15S)-3-(4-aminobutyl)-9-benzhydryl-15-(2-methylpropyl)-12-propan-2-yl-6-[[4-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]methyl]-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11,14-pentone with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,6S,9S,12S,15S)-3-(4-aminobutyl)-9-benzhydryl-15-(2-methylpropyl)-12-propan-2-yl-6-[[4-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]methyl]-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11,14-pentone?
The IUPAC name of (3S,6S,9S,12S,15S)-3-(4-aminobutyl)-9-benzhydryl-15-(2-methylpropyl)-12-propan-2-yl-6-[[4-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]methyl]-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11,14-pentone (CID 122184053) is (3S,6S,9S,12S,15S)-3-(4-aminobutyl)-9-benzhydryl-15-(2-methylpropyl)-12-propan-2-yl-6-[[4-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]methyl]-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11,14-pentone.
What is the SMILES notation for (3S,6S,9S,12S,15S)-3-(4-aminobutyl)-9-benzhydryl-15-(2-methylpropyl)-12-propan-2-yl-6-[[4-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]methyl]-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11,14-pentone?
The canonical SMILES for (3S,6S,9S,12S,15S)-3-(4-aminobutyl)-9-benzhydryl-15-(2-methylpropyl)-12-propan-2-yl-6-[[4-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]methyl]-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11,14-pentone is CC(C)C[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2ccc(C(O)C(F)(F)F)cc2)NC(=O)[C@H](C(c2ccccc2)c2ccccc2)NC(=O)[C@H](C(C)C)NC1=O.
What is the InChIKey of (3S,6S,9S,12S,15S)-3-(4-aminobutyl)-9-benzhydryl-15-(2-methylpropyl)-12-propan-2-yl-6-[[4-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]methyl]-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11,14-pentone?
The InChIKey is JKXVPTXZNKLJSO-DNLDSLADSA-N. The full InChI is InChI=1S/C43H55F3N6O6/c1-25(2)23-32-40(56)51-35(26(3)4)41(57)52-36(34(28-13-7-5-8-14-28)29-15-9-6-10-16-29)42(58)50-33(39(55)48-31(38(54)49-32)17-11-12-22-47)24-27-18-20-30(21-19-27)37(53)43(44,45)46/h5-10,13-16,18-21,25-26,31-37,53H,11-12,17,22-24,47H2,1-4H3,(H,48,55)(H,49,54)(H,50,58)(H,51,56)(H,52,57)/t31-,32-,33-,35-,36-,37?/m0/s1.
What are the key properties of (3S,6S,9S,12S,15S)-3-(4-aminobutyl)-9-benzhydryl-15-(2-methylpropyl)-12-propan-2-yl-6-[[4-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]methyl]-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11,14-pentone?
(3S,6S,9S,12S,15S)-3-(4-aminobutyl)-9-benzhydryl-15-(2-methylpropyl)-12-propan-2-yl-6-[[4-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]methyl]-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11,14-pentone has a molecular weight of 808.94 g/mol, XLogP of 3.93, 13 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6S,9S,12S,15S)-3-(4-aminobutyl)-9-benzhydryl-15-(2-methylpropyl)-12-propan-2-yl-6-[[4-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]methyl]-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11,14-pentone is sourced from PubChem (CID 122184053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).