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

C46H61N7O6 — CID 10056189

IUPAC(3S,6R,9S,15R,18S,21R)-18-(4-aminobutyl)-15-benzyl-3-[(2S)-butan-2-yl]-16-methyl-6-(naphthalen-1-ylmethyl)-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](Cc2cccc3ccccc23)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccccc2)N(C)C(=O)[C@H](CCCCN)NC(=O)[C@H]2CCCCN2C1=O
InChIInChI=1S/C46H61N7O6/c1-4-30(2)40-46(59)53-26-13-11-23-37(53)42(55)48-35(22-10-12-25-47)44(57)51(3)39(28-31-16-6-5-7-17-31)45(58)52-27-15-24-38(52)43(56)49-36(41(54)50-40)29-33-20-14-19-32-18-8-9-21-34(32)33/h5-9,14,16-21,30,35-40H,4,10-13,15,22-29,47H2,1-3H3,(H,48,55)(H,49,56)(H,50,54)/t30-,35-,36+,37+,38-,39+,40-/m0/s1
InChIKeyRWGRPWCYRDDWCZ-IVDQXPDGSA-N
MW808.04 g/mol
LogP3.47
Rot. Bonds10

About (3S,6R,9S,15R,18S,21R)-18-(4-aminobutyl)-15-benzyl-3-[(2S)-butan-2-yl]-16-methyl-6-(naphthalen-1-ylmethyl)-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)-15-benzyl-3-[(2S)-butan-2-yl]-16-methyl-6-(naphthalen-1-ylmethyl)-1,4,7,13,16,19-hexazatricyclo[19.4.0.09,13]pentacosane-2,5,8,14,17,20-hexone (PubChem CID 10056189) has the molecular formula C46H61N7O6 and a molecular weight of 808.04 g/mol. Its IUPAC name is (3S,6R,9S,15R,18S,21R)-18-(4-aminobutyl)-15-benzyl-3-[(2S)-butan-2-yl]-16-methyl-6-(naphthalen-1-ylmethyl)-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)-15-benzyl-3-[(2S)-butan-2-yl]-16-methyl-6-(naphthalen-1-ylmethyl)-1,4,7,13,16,19-hexazatricyclo[19.4.0.09,13]pentacosane-2,5,8,14,17,20-hexone
PubChem CID10056189
Molecular FormulaC46H61N7O6
Molecular Weight808.04 g/mol
Exact Mass807.47
IUPAC Name(3S,6R,9S,15R,18S,21R)-18-(4-aminobutyl)-15-benzyl-3-[(2S)-butan-2-yl]-16-methyl-6-(naphthalen-1-ylmethyl)-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](Cc2cccc3ccccc23)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccccc2)N(C)C(=O)[C@H](CCCCN)NC(=O)[C@H]2CCCCN2C1=O
InChIInChI=1S/C46H61N7O6/c1-4-30(2)40-46(59)53-26-13-11-23-37(53)42(55)48-35(22-10-12-25-47)44(57)51(3)39(28-31-16-6-5-7-17-31)45(58)52-27-15-24-38(52)43(56)49-36(41(54)50-40)29-33-20-14-19-32-18-8-9-21-34(32)33/h5-9,14,16-21,30,35-40H,4,10-13,15,22-29,47H2,1-3H3,(H,48,55)(H,49,56)(H,50,54)/t30-,35-,36+,37+,38-,39+,40-/m0/s1
InChIKeyRWGRPWCYRDDWCZ-IVDQXPDGSA-N
XLogP3.47
TPSA174.25 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms59
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500808.04
LogP ≤ 53.47
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)-15-benzyl-3-[(2S)-butan-2-yl]-16-methyl-6-(naphthalen-1-ylmethyl)-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)-15-benzyl-3-[(2S)-butan-2-yl]-16-methyl-6-(naphthalen-1-ylmethyl)-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)-15-benzyl-3-[(2S)-butan-2-yl]-16-methyl-6-(naphthalen-1-ylmethyl)-1,4,7,13,16,19-hexazatricyclo[19.4.0.09,13]pentacosane-2,5,8,14,17,20-hexone (CID 10056189) is (3S,6R,9S,15R,18S,21R)-18-(4-aminobutyl)-15-benzyl-3-[(2S)-butan-2-yl]-16-methyl-6-(naphthalen-1-ylmethyl)-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)-15-benzyl-3-[(2S)-butan-2-yl]-16-methyl-6-(naphthalen-1-ylmethyl)-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)-15-benzyl-3-[(2S)-butan-2-yl]-16-methyl-6-(naphthalen-1-ylmethyl)-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](Cc2cccc3ccccc23)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)-15-benzyl-3-[(2S)-butan-2-yl]-16-methyl-6-(naphthalen-1-ylmethyl)-1,4,7,13,16,19-hexazatricyclo[19.4.0.09,13]pentacosane-2,5,8,14,17,20-hexone?
The InChIKey is RWGRPWCYRDDWCZ-IVDQXPDGSA-N. The full InChI is InChI=1S/C46H61N7O6/c1-4-30(2)40-46(59)53-26-13-11-23-37(53)42(55)48-35(22-10-12-25-47)44(57)51(3)39(28-31-16-6-5-7-17-31)45(58)52-27-15-24-38(52)43(56)49-36(41(54)50-40)29-33-20-14-19-32-18-8-9-21-34(32)33/h5-9,14,16-21,30,35-40H,4,10-13,15,22-29,47H2,1-3H3,(H,48,55)(H,49,56)(H,50,54)/t30-,35-,36+,37+,38-,39+,40-/m0/s1.
What are the key properties of (3S,6R,9S,15R,18S,21R)-18-(4-aminobutyl)-15-benzyl-3-[(2S)-butan-2-yl]-16-methyl-6-(naphthalen-1-ylmethyl)-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)-15-benzyl-3-[(2S)-butan-2-yl]-16-methyl-6-(naphthalen-1-ylmethyl)-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 808.04 g/mol, XLogP of 3.47, 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)-15-benzyl-3-[(2S)-butan-2-yl]-16-methyl-6-(naphthalen-1-ylmethyl)-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 10056189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).