(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

C46H64N10O6 — CID 71049776

IUPAC(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
SMILESCCC(CC)C1CC(=O)N[C@@H](Cc2cnc[nH]2)C(=O)NC(Cc2ccccc2)C(=O)N[C@@H](CCCN)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)NCCCCCCC(=O)N1
InChIInChI=1S/C46H64N10O6/c1-3-31(4-2)37-26-42(58)53-40(25-33-28-48-29-51-33)46(62)55-38(23-30-15-8-7-9-16-30)45(61)54-36(19-14-21-47)44(60)56-39(24-32-27-50-35-18-12-11-17-34(32)35)43(59)49-22-13-6-5-10-20-41(57)52-37/h7-9,11-12,15-18,27-29,31,36-40,50H,3-6,10,13-14,19-26,47H2,1-2H3,(H,48,51)(H,49,59)(H,52,57)(H,53,58)(H,54,61)(H,55,62)(H,56,60)/t36-,37?,38?,39-,40-/m0/s1
InChIKeyZQVAVRZYICEJMX-SCRUDYKZSA-N
MW853.08 g/mol
LogP2.99
Rot. Bonds12

About (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

(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 (PubChem CID 71049776) has the molecular formula C46H64N10O6 and a molecular weight of 853.08 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID71049776
Molecular FormulaC46H64N10O6
Molecular Weight853.08 g/mol
Exact Mass852.50
IUPAC Name(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
SMILESCCC(CC)C1CC(=O)N[C@@H](Cc2cnc[nH]2)C(=O)NC(Cc2ccccc2)C(=O)N[C@@H](CCCN)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)NCCCCCCC(=O)N1
InChIInChI=1S/C46H64N10O6/c1-3-31(4-2)37-26-42(58)53-40(25-33-28-48-29-51-33)46(62)55-38(23-30-15-8-7-9-16-30)45(61)54-36(19-14-21-47)44(60)56-39(24-32-27-50-35-18-12-11-17-34(32)35)43(59)49-22-13-6-5-10-20-41(57)52-37/h7-9,11-12,15-18,27-29,31,36-40,50H,3-6,10,13-14,19-26,47H2,1-2H3,(H,48,51)(H,49,59)(H,52,57)(H,53,58)(H,54,61)(H,55,62)(H,56,60)/t36-,37?,38?,39-,40-/m0/s1
InChIKeyZQVAVRZYICEJMX-SCRUDYKZSA-N
XLogP2.99
TPSA245.09 Ų
H-Bond Donors9
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500853.08
LogP ≤ 52.99
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 108

Analyze (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 with MolForge

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Related Compounds

2-[3-[(2S,8S,11S)-5-benzyl-2-(1H-imidazol-5-ylmethyl)-11-(1H-indol-3-ylmethyl)-15-methylidene-3,6,9,12,19,23-hexaoxo-21-pentan-3-yl-1,4,7,10,13,16,20-heptazacyclotricos-8-yl]propyl]guanidine
CID 89225118
(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
(6S,9R,12S)-6-(4-aminobutyl)-12-benzyl-9-(1H-indol-3-ylmethyl)-3-[(1R)-1-phenylmethoxyethyl]-1,4,7,10,13-pentazacycloicosane-2,5,8,11,14-pentone
CID 50990307
(2S,5R,8S,11S,14S)-5-benzyl-8-[3-(diaminomethylideneamino)propyl]-2-(1H-imidazol-5-ylmethyl)-11-(1H-indol-3-ylmethyl)-3,6,9,12,20,24-hexaoxo-1,4,7,10,13,19-hexazacyclotetracosane-14-carboxamide
CID 10876656
(6S,9R,12S)-12-(4-aminobutyl)-6-benzyl-9-(1H-indol-3-ylmethyl)-23-methyl-5,8,11,14,20,22-hexazabicyclo[17.2.2]tricosa-1(22),19(23)-diene-4,7,10,13,21-pentone
CID 44589769
2-[3-[(2S,5S,14S,17R)-17-benzyl-14-(1H-imidazol-5-ylmethyl)-5-(1H-indol-3-ylmethyl)-3,6,9,12,15,18-hexaoxo-1,4,7,10,13,16-hexazacyclooctadec-2-yl]propyl]guanidine
CID 10818795
2-[(2S,5S,8S,11R,14S,17S,20S)-14-(4-aminobutyl)-5,8,20-tribenzyl-17-[(1R)-1-hydroxyethyl]-11-(1H-indol-3-ylmethyl)-3,6,9,12,15,18,21,27-octaoxo-1,4,7,10,13,16,19,22-octazacycloheptacos-2-yl]acetamide
CID 10170547
(3S,6S,9R,12S)-6-(4-aminobutyl)-4,12-dibenzyl-3-(1-hydroxyethyl)-9-(1H-indol-3-ylmethyl)-1,4,7,10,13-pentazacyclononadecane-2,5,8,11,14-pentone
CID 10440157
(2S)-2-acetamido-N-[(3S,6S,9R,12S,15S)-9-benzyl-6-[3-(diaminomethylideneamino)propyl]-12-(1H-imidazol-5-ylmethyl)-3-(1H-indol-3-ylmethyl)-2,5,8,11,14,19-hexaoxo-1,4,7,10,13,18-hexazacyclotricos-15-yl]-5-(diaminomethylideneamino)pentanamide
CID 166033747
(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
(2S,5R,8S,11S,14S)-8-[3-(diaminomethylideneamino)propyl]-2-(1H-imidazol-5-ylmethyl)-11-(1H-indol-3-ylmethyl)-5-(naphthalen-2-ylmethyl)-3,6,9,12,20,26-hexaoxo-1,4,7,10,13,19-hexazacyclohexacosane-14-carboxamide
CID 11847574
(3R,6S)-3-(1H-imidazol-5-ylmethyl)-6-(1H-indol-3-ylmethyl)piperazine-2,5-dione
CID 38350818

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCC(CC)C1CC(=O)N[C@@H](Cc2cnc[nH]2)C(=O)NC(Cc2ccccc2)C(=O)N[C@@H](CCCN)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)NCCCCCCC(=O)N1.
What is the InChIKey of (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?
The InChIKey is ZQVAVRZYICEJMX-SCRUDYKZSA-N. The full InChI is InChI=1S/C46H64N10O6/c1-3-31(4-2)37-26-42(58)53-40(25-33-28-48-29-51-33)46(62)55-38(23-30-15-8-7-9-16-30)45(61)54-36(19-14-21-47)44(60)56-39(24-32-27-50-35-18-12-11-17-34(32)35)43(59)49-22-13-6-5-10-20-41(57)52-37/h7-9,11-12,15-18,27-29,31,36-40,50H,3-6,10,13-14,19-26,47H2,1-2H3,(H,48,51)(H,49,59)(H,52,57)(H,53,58)(H,54,61)(H,55,62)(H,56,60)/t36-,37?,38?,39-,40-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 853.08 g/mol, XLogP of 2.99, 12 rotatable bonds, 9 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 71049776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).