(3S,6R,9S,15R,18S,21R)-18-(4-aminobutyl)-6,15-dibenzyl-3-[(2S)-butan-2-yl]-16-methyl-1,4,7,13,16,19-hexazatricyclo[19.4.0.09,13]pentacosane-2,5,8,14,17,20-hexone

C42H59N7O6 — CID 10055898

IUPAC(3S,6R,9S,15R,18S,21R)-18-(4-aminobutyl)-6,15-dibenzyl-3-[(2S)-butan-2-yl]-16-methyl-1,4,7,13,16,19-hexazatricyclo[19.4.0.09,13]pentacosane-2,5,8,14,17,20-hexone
SMILESCC[C@H](C)[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccccc2)N(C)C(=O)[C@H](CCCCN)NC(=O)[C@H]2CCCCN2C1=O
InChIInChI=1S/C42H59N7O6/c1-4-28(2)36-42(55)49-24-14-12-21-33(49)38(51)44-31(20-11-13-23-43)40(53)47(3)35(27-30-18-9-6-10-19-30)41(54)48-25-15-22-34(48)39(52)45-32(37(50)46-36)26-29-16-7-5-8-17-29/h5-10,16-19,28,31-36H,4,11-15,20-27,43H2,1-3H3,(H,44,51)(H,45,52)(H,46,50)/t28-,31-,32+,33+,34-,35+,36-/m0/s1
InChIKeyIXSANGWVTZFLAC-UBLJBVQWSA-N
MW757.98 g/mol
LogP2.31
Rot. Bonds10

About (3S,6R,9S,15R,18S,21R)-18-(4-aminobutyl)-6,15-dibenzyl-3-[(2S)-butan-2-yl]-16-methyl-1,4,7,13,16,19-hexazatricyclo[19.4.0.09,13]pentacosane-2,5,8,14,17,20-hexone

(3S,6R,9S,15R,18S,21R)-18-(4-aminobutyl)-6,15-dibenzyl-3-[(2S)-butan-2-yl]-16-methyl-1,4,7,13,16,19-hexazatricyclo[19.4.0.09,13]pentacosane-2,5,8,14,17,20-hexone (PubChem CID 10055898) has the molecular formula C42H59N7O6 and a molecular weight of 757.98 g/mol. Its IUPAC name is (3S,6R,9S,15R,18S,21R)-18-(4-aminobutyl)-6,15-dibenzyl-3-[(2S)-butan-2-yl]-16-methyl-1,4,7,13,16,19-hexazatricyclo[19.4.0.09,13]pentacosane-2,5,8,14,17,20-hexone.

Molecular Properties

Compound Name(3S,6R,9S,15R,18S,21R)-18-(4-aminobutyl)-6,15-dibenzyl-3-[(2S)-butan-2-yl]-16-methyl-1,4,7,13,16,19-hexazatricyclo[19.4.0.09,13]pentacosane-2,5,8,14,17,20-hexone
PubChem CID10055898
Molecular FormulaC42H59N7O6
Molecular Weight757.98 g/mol
Exact Mass757.45
IUPAC Name(3S,6R,9S,15R,18S,21R)-18-(4-aminobutyl)-6,15-dibenzyl-3-[(2S)-butan-2-yl]-16-methyl-1,4,7,13,16,19-hexazatricyclo[19.4.0.09,13]pentacosane-2,5,8,14,17,20-hexone
SMILESCC[C@H](C)[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccccc2)N(C)C(=O)[C@H](CCCCN)NC(=O)[C@H]2CCCCN2C1=O
InChIInChI=1S/C42H59N7O6/c1-4-28(2)36-42(55)49-24-14-12-21-33(49)38(51)44-31(20-11-13-23-43)40(53)47(3)35(27-30-18-9-6-10-19-30)41(54)48-25-15-22-34(48)39(52)45-32(37(50)46-36)26-29-16-7-5-8-17-29/h5-10,16-19,28,31-36H,4,11-15,20-27,43H2,1-3H3,(H,44,51)(H,45,52)(H,46,50)/t28-,31-,32+,33+,34-,35+,36-/m0/s1
InChIKeyIXSANGWVTZFLAC-UBLJBVQWSA-N
XLogP2.31
TPSA174.25 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms55
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500757.98
LogP ≤ 52.31
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (3S,6R,9S,15R,18S,21R)-18-(4-aminobutyl)-6,15-dibenzyl-3-[(2S)-butan-2-yl]-16-methyl-1,4,7,13,16,19-hexazatricyclo[19.4.0.09,13]pentacosane-2,5,8,14,17,20-hexone with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,6R,9S,15R,18S,21R)-18-(4-aminobutyl)-6,15-dibenzyl-3-[(2S)-butan-2-yl]-16-methyl-1,4,7,13,16,19-hexazatricyclo[19.4.0.09,13]pentacosane-2,5,8,14,17,20-hexone?
The IUPAC name of (3S,6R,9S,15R,18S,21R)-18-(4-aminobutyl)-6,15-dibenzyl-3-[(2S)-butan-2-yl]-16-methyl-1,4,7,13,16,19-hexazatricyclo[19.4.0.09,13]pentacosane-2,5,8,14,17,20-hexone (CID 10055898) is (3S,6R,9S,15R,18S,21R)-18-(4-aminobutyl)-6,15-dibenzyl-3-[(2S)-butan-2-yl]-16-methyl-1,4,7,13,16,19-hexazatricyclo[19.4.0.09,13]pentacosane-2,5,8,14,17,20-hexone.
What is the SMILES notation for (3S,6R,9S,15R,18S,21R)-18-(4-aminobutyl)-6,15-dibenzyl-3-[(2S)-butan-2-yl]-16-methyl-1,4,7,13,16,19-hexazatricyclo[19.4.0.09,13]pentacosane-2,5,8,14,17,20-hexone?
The canonical SMILES for (3S,6R,9S,15R,18S,21R)-18-(4-aminobutyl)-6,15-dibenzyl-3-[(2S)-butan-2-yl]-16-methyl-1,4,7,13,16,19-hexazatricyclo[19.4.0.09,13]pentacosane-2,5,8,14,17,20-hexone is CC[C@H](C)[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccccc2)N(C)C(=O)[C@H](CCCCN)NC(=O)[C@H]2CCCCN2C1=O.
What is the InChIKey of (3S,6R,9S,15R,18S,21R)-18-(4-aminobutyl)-6,15-dibenzyl-3-[(2S)-butan-2-yl]-16-methyl-1,4,7,13,16,19-hexazatricyclo[19.4.0.09,13]pentacosane-2,5,8,14,17,20-hexone?
The InChIKey is IXSANGWVTZFLAC-UBLJBVQWSA-N. The full InChI is InChI=1S/C42H59N7O6/c1-4-28(2)36-42(55)49-24-14-12-21-33(49)38(51)44-31(20-11-13-23-43)40(53)47(3)35(27-30-18-9-6-10-19-30)41(54)48-25-15-22-34(48)39(52)45-32(37(50)46-36)26-29-16-7-5-8-17-29/h5-10,16-19,28,31-36H,4,11-15,20-27,43H2,1-3H3,(H,44,51)(H,45,52)(H,46,50)/t28-,31-,32+,33+,34-,35+,36-/m0/s1.
What are the key properties of (3S,6R,9S,15R,18S,21R)-18-(4-aminobutyl)-6,15-dibenzyl-3-[(2S)-butan-2-yl]-16-methyl-1,4,7,13,16,19-hexazatricyclo[19.4.0.09,13]pentacosane-2,5,8,14,17,20-hexone?
(3S,6R,9S,15R,18S,21R)-18-(4-aminobutyl)-6,15-dibenzyl-3-[(2S)-butan-2-yl]-16-methyl-1,4,7,13,16,19-hexazatricyclo[19.4.0.09,13]pentacosane-2,5,8,14,17,20-hexone has a molecular weight of 757.98 g/mol, XLogP of 2.31, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6R,9S,15R,18S,21R)-18-(4-aminobutyl)-6,15-dibenzyl-3-[(2S)-butan-2-yl]-16-methyl-1,4,7,13,16,19-hexazatricyclo[19.4.0.09,13]pentacosane-2,5,8,14,17,20-hexone is sourced from PubChem (CID 10055898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).