(3S,6R,9S,12R,15S,18S)-3-(4-aminobutyl)-15-butyl-6-(hydroxymethyl)-9-(1H-imidazol-5-ylmethyl)-12-(1H-indol-3-ylmethyl)-18-(2-methylpropyl)-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14,17-hexone

C38H56N10O7 — CID 71600055

IUPAC(3S,6R,9S,12R,15S,18S)-3-(4-aminobutyl)-15-butyl-6-(hydroxymethyl)-9-(1H-imidazol-5-ylmethyl)-12-(1H-indol-3-ylmethyl)-18-(2-methylpropyl)-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14,17-hexone
SMILESCCCC[C@@H]1NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](CO)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC1=O
InChIInChI=1S/C38H56N10O7/c1-4-5-11-27-33(50)46-30(16-23-18-41-26-12-7-6-10-25(23)26)36(53)47-31(17-24-19-40-21-42-24)37(54)48-32(20-49)38(55)44-28(13-8-9-14-39)34(51)45-29(15-22(2)3)35(52)43-27/h6-7,10,12,18-19,21-22,27-32,41,49H,4-5,8-9,11,13-17,20,39H2,1-3H3,(H,40,42)(H,43,52)(H,44,55)(H,45,51)(H,46,50)(H,47,53)(H,48,54)/t27-,28-,29-,30+,31-,32+/m0/s1
InChIKeyLMPBHICIDBQPSP-NXPABNOZSA-N
MW764.93 g/mol
LogP-0.04
Rot. Bonds14

About (3S,6R,9S,12R,15S,18S)-3-(4-aminobutyl)-15-butyl-6-(hydroxymethyl)-9-(1H-imidazol-5-ylmethyl)-12-(1H-indol-3-ylmethyl)-18-(2-methylpropyl)-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14,17-hexone

(3S,6R,9S,12R,15S,18S)-3-(4-aminobutyl)-15-butyl-6-(hydroxymethyl)-9-(1H-imidazol-5-ylmethyl)-12-(1H-indol-3-ylmethyl)-18-(2-methylpropyl)-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14,17-hexone (PubChem CID 71600055) has the molecular formula C38H56N10O7 and a molecular weight of 764.93 g/mol. Its IUPAC name is (3S,6R,9S,12R,15S,18S)-3-(4-aminobutyl)-15-butyl-6-(hydroxymethyl)-9-(1H-imidazol-5-ylmethyl)-12-(1H-indol-3-ylmethyl)-18-(2-methylpropyl)-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14,17-hexone.

Molecular Properties

Compound Name(3S,6R,9S,12R,15S,18S)-3-(4-aminobutyl)-15-butyl-6-(hydroxymethyl)-9-(1H-imidazol-5-ylmethyl)-12-(1H-indol-3-ylmethyl)-18-(2-methylpropyl)-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14,17-hexone
PubChem CID71600055
Molecular FormulaC38H56N10O7
Molecular Weight764.93 g/mol
Exact Mass764.43
IUPAC Name(3S,6R,9S,12R,15S,18S)-3-(4-aminobutyl)-15-butyl-6-(hydroxymethyl)-9-(1H-imidazol-5-ylmethyl)-12-(1H-indol-3-ylmethyl)-18-(2-methylpropyl)-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14,17-hexone
SMILESCCCC[C@@H]1NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](CO)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC1=O
InChIInChI=1S/C38H56N10O7/c1-4-5-11-27-33(50)46-30(16-23-18-41-26-12-7-6-10-25(23)26)36(53)47-31(17-24-19-40-21-42-24)37(54)48-32(20-49)38(55)44-28(13-8-9-14-39)34(51)45-29(15-22(2)3)35(52)43-27/h6-7,10,12,18-19,21-22,27-32,41,49H,4-5,8-9,11,13-17,20,39H2,1-3H3,(H,40,42)(H,43,52)(H,44,55)(H,45,51)(H,46,50)(H,47,53)(H,48,54)/t27-,28-,29-,30+,31-,32+/m0/s1
InChIKeyLMPBHICIDBQPSP-NXPABNOZSA-N
XLogP-0.04
TPSA265.32 Ų
H-Bond Donors10
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500764.93
LogP ≤ 5-0.04
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (3S,6R,9S,12R,15S,18S)-3-(4-aminobutyl)-15-butyl-6-(hydroxymethyl)-9-(1H-imidazol-5-ylmethyl)-12-(1H-indol-3-ylmethyl)-18-(2-methylpropyl)-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14,17-hexone with MolForge

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Related Compounds

(3S,6R,9S,12R,15S,18R)-3-(4-aminobutyl)-9,12,15-tribenzyl-6-(1H-imidazol-5-ylmethyl)-18-(1H-indol-3-ylmethyl)-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14,17-hexone
CID 16664260
(3S,6S,9S,12S,15S,18S,21S,24S)-3,6,9-tris(4-aminobutyl)-21-benzyl-12-(hydroxymethyl)-18-[(4-hydroxyphenyl)methyl]-15-(1H-indol-3-ylmethyl)-24-(2-methylpropyl)-1,4,7,10,13,16,19,22-octazacyclotetracosane-2,5,8,11,14,17,20,23-octone
CID 10463864
(3R,6S)-3-(1H-imidazol-5-ylmethyl)-6-(1H-indol-3-ylmethyl)piperazine-2,5-dione
CID 38350818
(3R,6S,9R,12S,15R,18S)-3,9,15-tris(4-aminobutyl)-6,12,18-tris(1H-indol-3-ylmethyl)-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14,17-hexone
CID 102280921
(3S,6R,9S,12R,15S,18R,21S,24R)-3-(hydroxymethyl)-9,15,21-tris(1H-indol-3-ylmethyl)-6,12,18-trimethyl-24-(2-methylpropyl)-1,4,7,10,13,16,19,22-octazacyclotetracosane-2,5,8,11,14,17,20,23-octone
CID 100961527
(3R,6S,9S,12R,15R,18S,21R)-12-(hydroxymethyl)-6-(1H-imidazol-5-ylmethyl)-18-(1H-indol-3-ylmethyl)-15-methyl-3-(2-methylpropyl)-9-(sulfanylmethyl)-1,4,7,10,13,16,19-heptazabicyclo[19.3.0]tetracosane-2,5,8,11,14,17,20-heptone
CID 25082600
(3S,6S,9S,12S,15S,18S)-3,6,12-tris(4-aminobutyl)-9-benzyl-15,18-bis(1H-indol-3-ylmethyl)-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14,17-hexone
CID 656996
2-[(2S,5R,8R,11S,14R,17R,20S,23S,26S)-5-(2-amino-2-oxoethyl)-11,23-bis[(1R)-1-hydroxyethyl]-20-(1H-indol-3-ylmethyl)-26-methyl-8,14-bis(2-methylpropyl)-17-octyl-3,6,9,12,15,18,21,24,27-nonaoxo-1,4,7,10,13,16,19,22,25-nonazacycloheptacos-2-yl]acetamide
CID 16741430
(1R,7S,10S,13S,16S,19R)-10-(4-aminobutyl)-13-[(4-hydroxyphenyl)methyl]-16-(1H-indol-3-ylmethyl)-7-(2-methylpropyl)-21,22-dithia-2,5,8,11,14,17,25-heptazabicyclo[17.4.2]pentacosane-3,6,9,12,15,18,24-heptone
CID 72736439
(3S,6S,12S)-6-(3-aminopropyl)-9-benzyl-12-(1H-imidazol-5-ylmethyl)-3-(1H-indol-3-ylmethyl)-16-pentan-3-yl-1,4,7,10,13,17-hexazacyclotetracosane-2,5,8,11,14,18-hexone
CID 71049776
(3S,6R,9S,12R,15S,18R,21S,24R)-1,13-bis(2-aminoethyl)-3,9,15,21-tetrakis(1H-indol-3-ylmethyl)-6,12,18,24-tetrakis(2-methylpropyl)-1,4,7,10,13,16,19,22-octazacyclotetracosane-2,5,8,11,14,17,20,23-octone
CID 177390864
2-[3-[(2S,5S,8S,11S,14S,17S,20S,23S,26S)-11-(4-aminobutyl)-8-[(2S)-butan-2-yl]-17,20-bis[3-(diaminomethylideneamino)propyl]-5,14,23-tris(1H-indol-3-ylmethyl)-3,6,9,12,15,18,21,24,27-nonaoxo-26-propan-2-yl-1,4,7,10,13,16,19,22,25-nonazacycloheptacos-2-yl]propyl]guanidine
CID 25086982

Frequently Asked Questions

What is the IUPAC name of (3S,6R,9S,12R,15S,18S)-3-(4-aminobutyl)-15-butyl-6-(hydroxymethyl)-9-(1H-imidazol-5-ylmethyl)-12-(1H-indol-3-ylmethyl)-18-(2-methylpropyl)-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14,17-hexone?
The IUPAC name of (3S,6R,9S,12R,15S,18S)-3-(4-aminobutyl)-15-butyl-6-(hydroxymethyl)-9-(1H-imidazol-5-ylmethyl)-12-(1H-indol-3-ylmethyl)-18-(2-methylpropyl)-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14,17-hexone (CID 71600055) is (3S,6R,9S,12R,15S,18S)-3-(4-aminobutyl)-15-butyl-6-(hydroxymethyl)-9-(1H-imidazol-5-ylmethyl)-12-(1H-indol-3-ylmethyl)-18-(2-methylpropyl)-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14,17-hexone.
What is the SMILES notation for (3S,6R,9S,12R,15S,18S)-3-(4-aminobutyl)-15-butyl-6-(hydroxymethyl)-9-(1H-imidazol-5-ylmethyl)-12-(1H-indol-3-ylmethyl)-18-(2-methylpropyl)-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14,17-hexone?
The canonical SMILES for (3S,6R,9S,12R,15S,18S)-3-(4-aminobutyl)-15-butyl-6-(hydroxymethyl)-9-(1H-imidazol-5-ylmethyl)-12-(1H-indol-3-ylmethyl)-18-(2-methylpropyl)-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14,17-hexone is CCCC[C@@H]1NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](CO)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC1=O.
What is the InChIKey of (3S,6R,9S,12R,15S,18S)-3-(4-aminobutyl)-15-butyl-6-(hydroxymethyl)-9-(1H-imidazol-5-ylmethyl)-12-(1H-indol-3-ylmethyl)-18-(2-methylpropyl)-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14,17-hexone?
The InChIKey is LMPBHICIDBQPSP-NXPABNOZSA-N. The full InChI is InChI=1S/C38H56N10O7/c1-4-5-11-27-33(50)46-30(16-23-18-41-26-12-7-6-10-25(23)26)36(53)47-31(17-24-19-40-21-42-24)37(54)48-32(20-49)38(55)44-28(13-8-9-14-39)34(51)45-29(15-22(2)3)35(52)43-27/h6-7,10,12,18-19,21-22,27-32,41,49H,4-5,8-9,11,13-17,20,39H2,1-3H3,(H,40,42)(H,43,52)(H,44,55)(H,45,51)(H,46,50)(H,47,53)(H,48,54)/t27-,28-,29-,30+,31-,32+/m0/s1.
What are the key properties of (3S,6R,9S,12R,15S,18S)-3-(4-aminobutyl)-15-butyl-6-(hydroxymethyl)-9-(1H-imidazol-5-ylmethyl)-12-(1H-indol-3-ylmethyl)-18-(2-methylpropyl)-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14,17-hexone?
(3S,6R,9S,12R,15S,18S)-3-(4-aminobutyl)-15-butyl-6-(hydroxymethyl)-9-(1H-imidazol-5-ylmethyl)-12-(1H-indol-3-ylmethyl)-18-(2-methylpropyl)-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14,17-hexone has a molecular weight of 764.93 g/mol, XLogP of -0.04, 14 rotatable bonds, 10 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6R,9S,12R,15S,18S)-3-(4-aminobutyl)-15-butyl-6-(hydroxymethyl)-9-(1H-imidazol-5-ylmethyl)-12-(1H-indol-3-ylmethyl)-18-(2-methylpropyl)-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14,17-hexone is sourced from PubChem (CID 71600055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).