trans-(3S,6S)-1-(4-aminobutyl)-3,6,13-tribenzyl-10,16-bis[(4-chlorophenyl)methyl]-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14,17-hexone

C51H55Cl2N7O6 — CID 171118547

IUPACtrans-(3S,6S)-1-(4-aminobutyl)-3,6,13-tribenzyl-10,16-bis[(4-chlorophenyl)methyl]-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14,17-hexone
SMILESNCCCCN1CC(=O)N(Cc2ccc(Cl)cc2)CC(=O)N(Cc2ccccc2)CC(=O)N(Cc2ccc(Cl)cc2)CC(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2ccccc2)C1=O
InChIInChI=1S/C51H55Cl2N7O6/c52-42-22-18-40(19-23-42)31-58-33-46(61)55-44(28-37-12-4-1-5-13-37)50(65)56-45(29-38-14-6-2-7-15-38)51(66)57(27-11-10-26-54)34-47(62)60(32-41-20-24-43(53)25-21-41)36-49(64)59(35-48(58)63)30-39-16-8-3-9-17-39/h1-9,12-25,44-45H,10-11,26-36,54H2,(H,55,61)(H,56,65)/t44-,45-/m0/s1
InChIKeyOSJUMAZEBBEMPZ-GSVOJQHPSA-N
MW932.95 g/mol
LogP5.42
Rot. Bonds14

About trans-(3S,6S)-1-(4-aminobutyl)-3,6,13-tribenzyl-10,16-bis[(4-chlorophenyl)methyl]-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14,17-hexone

trans-(3S,6S)-1-(4-aminobutyl)-3,6,13-tribenzyl-10,16-bis[(4-chlorophenyl)methyl]-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14,17-hexone (PubChem CID 171118547) has the molecular formula C51H55Cl2N7O6 and a molecular weight of 932.95 g/mol. Its IUPAC name is trans-(3S,6S)-1-(4-aminobutyl)-3,6,13-tribenzyl-10,16-bis[(4-chlorophenyl)methyl]-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14,17-hexone.

Molecular Properties

Compound Nametrans-(3S,6S)-1-(4-aminobutyl)-3,6,13-tribenzyl-10,16-bis[(4-chlorophenyl)methyl]-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14,17-hexone
PubChem CID171118547
Molecular FormulaC51H55Cl2N7O6
Molecular Weight932.95 g/mol
Exact Mass931.36
IUPAC Nametrans-(3S,6S)-1-(4-aminobutyl)-3,6,13-tribenzyl-10,16-bis[(4-chlorophenyl)methyl]-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14,17-hexone
SMILESNCCCCN1CC(=O)N(Cc2ccc(Cl)cc2)CC(=O)N(Cc2ccccc2)CC(=O)N(Cc2ccc(Cl)cc2)CC(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2ccccc2)C1=O
InChIInChI=1S/C51H55Cl2N7O6/c52-42-22-18-40(19-23-42)31-58-33-46(61)55-44(28-37-12-4-1-5-13-37)50(65)56-45(29-38-14-6-2-7-15-38)51(66)57(27-11-10-26-54)34-47(62)60(32-41-20-24-43(53)25-21-41)36-49(64)59(35-48(58)63)30-39-16-8-3-9-17-39/h1-9,12-25,44-45H,10-11,26-36,54H2,(H,55,61)(H,56,65)/t44-,45-/m0/s1
InChIKeyOSJUMAZEBBEMPZ-GSVOJQHPSA-N
XLogP5.42
TPSA165.46 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500932.95
LogP ≤ 55.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze trans-(3S,6S)-1-(4-aminobutyl)-3,6,13-tribenzyl-10,16-bis[(4-chlorophenyl)methyl]-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14,17-hexone with MolForge

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Related Compounds

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CID 46228486
1-benzyl-3-[(4-hydroxyphenyl)methyl]piperazine-2,5-dione
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3-benzyl-1-hex-5-ynylpiperazine-2,5-dione
CID 106210867
1,10-bis(4-aminobutyl)-4,7,13,16-tetrabenzyl-1,4,7,10,13-pentazacyclooctadecane-2,5,8,11,14,17-hexone
CID 134403575
1-[(4-chlorophenyl)methyl]-3-ethylpiperazine-2,5-dione
CID 64879991
1-[(4-chlorophenyl)methyl]-3-propylpiperazine-2,5-dione
CID 64880938
(7S,9aR)-7-benzyl-2-[(4-chlorophenyl)methyl]-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione
CID 56860524
2-[3-[(2S,5S,11R)-13-(6-aminohexyl)-11-[(4-hydroxyphenyl)methyl]-5-(naphthalen-2-ylmethyl)-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]propyl]guanidine
CID 66552426
(3S,6S)-6-(4-aminobutyl)-1,3-bis[(4-phenylphenyl)methyl]piperazine-2,5-dione
CID 10346508
(3S)-1-(3-aminopropyl)-3-benzyl-4-methylpiperazine-2,5-dione
CID 101199393
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Frequently Asked Questions

What is the IUPAC name of trans-(3S,6S)-1-(4-aminobutyl)-3,6,13-tribenzyl-10,16-bis[(4-chlorophenyl)methyl]-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14,17-hexone?
The IUPAC name of trans-(3S,6S)-1-(4-aminobutyl)-3,6,13-tribenzyl-10,16-bis[(4-chlorophenyl)methyl]-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14,17-hexone (CID 171118547) is trans-(3S,6S)-1-(4-aminobutyl)-3,6,13-tribenzyl-10,16-bis[(4-chlorophenyl)methyl]-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14,17-hexone.
What is the SMILES notation for trans-(3S,6S)-1-(4-aminobutyl)-3,6,13-tribenzyl-10,16-bis[(4-chlorophenyl)methyl]-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14,17-hexone?
The canonical SMILES for trans-(3S,6S)-1-(4-aminobutyl)-3,6,13-tribenzyl-10,16-bis[(4-chlorophenyl)methyl]-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14,17-hexone is NCCCCN1CC(=O)N(Cc2ccc(Cl)cc2)CC(=O)N(Cc2ccccc2)CC(=O)N(Cc2ccc(Cl)cc2)CC(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2ccccc2)C1=O.
What is the InChIKey of trans-(3S,6S)-1-(4-aminobutyl)-3,6,13-tribenzyl-10,16-bis[(4-chlorophenyl)methyl]-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14,17-hexone?
The InChIKey is OSJUMAZEBBEMPZ-GSVOJQHPSA-N. The full InChI is InChI=1S/C51H55Cl2N7O6/c52-42-22-18-40(19-23-42)31-58-33-46(61)55-44(28-37-12-4-1-5-13-37)50(65)56-45(29-38-14-6-2-7-15-38)51(66)57(27-11-10-26-54)34-47(62)60(32-41-20-24-43(53)25-21-41)36-49(64)59(35-48(58)63)30-39-16-8-3-9-17-39/h1-9,12-25,44-45H,10-11,26-36,54H2,(H,55,61)(H,56,65)/t44-,45-/m0/s1.
What are the key properties of trans-(3S,6S)-1-(4-aminobutyl)-3,6,13-tribenzyl-10,16-bis[(4-chlorophenyl)methyl]-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14,17-hexone?
trans-(3S,6S)-1-(4-aminobutyl)-3,6,13-tribenzyl-10,16-bis[(4-chlorophenyl)methyl]-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14,17-hexone has a molecular weight of 932.95 g/mol, XLogP of 5.42, 14 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(3S,6S)-1-(4-aminobutyl)-3,6,13-tribenzyl-10,16-bis[(4-chlorophenyl)methyl]-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14,17-hexone is sourced from PubChem (CID 171118547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).