2-[17-(3-aminopropyl)-11-benzyl-5-[(5-chloro-1H-indol-3-yl)methyl]-3,6,9,12,15,18-hexaoxo-8,14-di(propan-2-yl)-1,4,7,10,13,16-hexazacyclooctadec-2-yl]-2-hydroxyacetamide

C39H52ClN9O8 — CID 163000672

IUPAC2-[17-(3-aminopropyl)-11-benzyl-5-[(5-chloro-1H-indol-3-yl)methyl]-3,6,9,12,15,18-hexaoxo-8,14-di(propan-2-yl)-1,4,7,10,13,16-hexazacyclooctadec-2-yl]-2-hydroxyacetamide
SMILESCC(C)C1NC(=O)C(Cc2c[nH]c3ccc(Cl)cc23)NC(=O)C(C(O)C(N)=O)NC(=O)C(CCCN)NC(=O)C(C(C)C)NC(=O)C(Cc2ccccc2)NC1=O
InChIInChI=1S/C39H52ClN9O8/c1-19(2)29-37(55)44-26(11-8-14-41)34(52)49-31(32(50)33(42)51)39(57)46-28(16-22-18-43-25-13-12-23(40)17-24(22)25)36(54)48-30(20(3)4)38(56)45-27(35(53)47-29)15-21-9-6-5-7-10-21/h5-7,9-10,12-13,17-20,26-32,43,50H,8,11,14-16,41H2,1-4H3,(H2,42,51)(H,44,55)(H,45,56)(H,46,57)(H,47,53)(H,48,54)(H,49,52)
InChIKeyWHWFIHXYSMZHKF-UHFFFAOYSA-N
MW810.35 g/mol
LogP-0.57
Rot. Bonds11

About 2-[17-(3-aminopropyl)-11-benzyl-5-[(5-chloro-1H-indol-3-yl)methyl]-3,6,9,12,15,18-hexaoxo-8,14-di(propan-2-yl)-1,4,7,10,13,16-hexazacyclooctadec-2-yl]-2-hydroxyacetamide

2-[17-(3-aminopropyl)-11-benzyl-5-[(5-chloro-1H-indol-3-yl)methyl]-3,6,9,12,15,18-hexaoxo-8,14-di(propan-2-yl)-1,4,7,10,13,16-hexazacyclooctadec-2-yl]-2-hydroxyacetamide (PubChem CID 163000672) has the molecular formula C39H52ClN9O8 and a molecular weight of 810.35 g/mol. Its IUPAC name is 2-[17-(3-aminopropyl)-11-benzyl-5-[(5-chloro-1H-indol-3-yl)methyl]-3,6,9,12,15,18-hexaoxo-8,14-di(propan-2-yl)-1,4,7,10,13,16-hexazacyclooctadec-2-yl]-2-hydroxyacetamide.

Molecular Properties

Compound Name2-[17-(3-aminopropyl)-11-benzyl-5-[(5-chloro-1H-indol-3-yl)methyl]-3,6,9,12,15,18-hexaoxo-8,14-di(propan-2-yl)-1,4,7,10,13,16-hexazacyclooctadec-2-yl]-2-hydroxyacetamide
PubChem CID163000672
Molecular FormulaC39H52ClN9O8
Molecular Weight810.35 g/mol
Exact Mass809.36
IUPAC Name2-[17-(3-aminopropyl)-11-benzyl-5-[(5-chloro-1H-indol-3-yl)methyl]-3,6,9,12,15,18-hexaoxo-8,14-di(propan-2-yl)-1,4,7,10,13,16-hexazacyclooctadec-2-yl]-2-hydroxyacetamide
SMILESCC(C)C1NC(=O)C(Cc2c[nH]c3ccc(Cl)cc23)NC(=O)C(C(O)C(N)=O)NC(=O)C(CCCN)NC(=O)C(C(C)C)NC(=O)C(Cc2ccccc2)NC1=O
InChIInChI=1S/C39H52ClN9O8/c1-19(2)29-37(55)44-26(11-8-14-41)34(52)49-31(32(50)33(42)51)39(57)46-28(16-22-18-43-25-13-12-23(40)17-24(22)25)36(54)48-30(20(3)4)38(56)45-27(35(53)47-29)15-21-9-6-5-7-10-21/h5-7,9-10,12-13,17-20,26-32,43,50H,8,11,14-16,41H2,1-4H3,(H2,42,51)(H,44,55)(H,45,56)(H,46,57)(H,47,53)(H,48,54)(H,49,52)
InChIKeyWHWFIHXYSMZHKF-UHFFFAOYSA-N
XLogP-0.57
TPSA279.73 Ų
H-Bond Donors10
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500810.35
LogP ≤ 5-0.57
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 109

Analyze 2-[17-(3-aminopropyl)-11-benzyl-5-[(5-chloro-1H-indol-3-yl)methyl]-3,6,9,12,15,18-hexaoxo-8,14-di(propan-2-yl)-1,4,7,10,13,16-hexazacyclooctadec-2-yl]-2-hydroxyacetamide with MolForge

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Related Compounds

(3R,6S,9R,12R,15R,18S,24S,27S,30S)-21,24,27-tris(3-aminopropyl)-6-benzyl-30-[(1R)-1-hydroxyethyl]-18-(1H-indol-3-ylmethyl)-15-methyl-3,9,12-tri(propan-2-yl)-1,4,7,10,13,16,19,22,25-nonazacyclotriacontane-2,5,8,11,14,17,20,23,26,29-decone
CID 167653943
(3R)-3-[(2R,5R,11S,14R,17R)-17-(3-aminopropyl)-5-[(5-chloro-1H-indol-3-yl)methyl]-11-(4-methylpentyl)-3,6,9,12,15,18-hexaoxo-14-propan-2-yl-1,4,7,10,13,16-hexazacyclooctadec-2-yl]-3-hydroxypropanoate
CID 25065800
(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
(3S,6S,9S,12S)-3-benzyl-12-(1H-indol-3-ylmethyl)-9-methyl-6-propan-2-yl-1,4,7,10-tetrazacyclododecane-2,5,8,11-tetrone
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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
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3-[21-(2-amino-2-oxoethyl)-9-(3-aminopropyl)-3,24-dibenzyl-15-(1H-indol-3-ylmethyl)-6,27-bis(2-methylpropyl)-2,5,8,11,14,17,20,23,26,29-decaoxo-12-propan-2-yl-1,4,7,10,13,16,19,22,25,28-decazabicyclo[28.3.0]tritriacontan-18-yl]propanamide
CID 85255232
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
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(3S,6R,9S,12S)-3-(4-aminobutyl)-9-[(3S)-3-amino-2-oxo-1-phenylbutyl]-12-[(1R)-1-hydroxyethyl]-6-(1H-indol-3-ylmethyl)-1,4,7,10-tetrazacyclododecane-2,5,8,11-tetrone
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(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
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Frequently Asked Questions

What is the IUPAC name of 2-[17-(3-aminopropyl)-11-benzyl-5-[(5-chloro-1H-indol-3-yl)methyl]-3,6,9,12,15,18-hexaoxo-8,14-di(propan-2-yl)-1,4,7,10,13,16-hexazacyclooctadec-2-yl]-2-hydroxyacetamide?
The IUPAC name of 2-[17-(3-aminopropyl)-11-benzyl-5-[(5-chloro-1H-indol-3-yl)methyl]-3,6,9,12,15,18-hexaoxo-8,14-di(propan-2-yl)-1,4,7,10,13,16-hexazacyclooctadec-2-yl]-2-hydroxyacetamide (CID 163000672) is 2-[17-(3-aminopropyl)-11-benzyl-5-[(5-chloro-1H-indol-3-yl)methyl]-3,6,9,12,15,18-hexaoxo-8,14-di(propan-2-yl)-1,4,7,10,13,16-hexazacyclooctadec-2-yl]-2-hydroxyacetamide.
What is the SMILES notation for 2-[17-(3-aminopropyl)-11-benzyl-5-[(5-chloro-1H-indol-3-yl)methyl]-3,6,9,12,15,18-hexaoxo-8,14-di(propan-2-yl)-1,4,7,10,13,16-hexazacyclooctadec-2-yl]-2-hydroxyacetamide?
The canonical SMILES for 2-[17-(3-aminopropyl)-11-benzyl-5-[(5-chloro-1H-indol-3-yl)methyl]-3,6,9,12,15,18-hexaoxo-8,14-di(propan-2-yl)-1,4,7,10,13,16-hexazacyclooctadec-2-yl]-2-hydroxyacetamide is CC(C)C1NC(=O)C(Cc2c[nH]c3ccc(Cl)cc23)NC(=O)C(C(O)C(N)=O)NC(=O)C(CCCN)NC(=O)C(C(C)C)NC(=O)C(Cc2ccccc2)NC1=O.
What is the InChIKey of 2-[17-(3-aminopropyl)-11-benzyl-5-[(5-chloro-1H-indol-3-yl)methyl]-3,6,9,12,15,18-hexaoxo-8,14-di(propan-2-yl)-1,4,7,10,13,16-hexazacyclooctadec-2-yl]-2-hydroxyacetamide?
The InChIKey is WHWFIHXYSMZHKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H52ClN9O8/c1-19(2)29-37(55)44-26(11-8-14-41)34(52)49-31(32(50)33(42)51)39(57)46-28(16-22-18-43-25-13-12-23(40)17-24(22)25)36(54)48-30(20(3)4)38(56)45-27(35(53)47-29)15-21-9-6-5-7-10-21/h5-7,9-10,12-13,17-20,26-32,43,50H,8,11,14-16,41H2,1-4H3,(H2,42,51)(H,44,55)(H,45,56)(H,46,57)(H,47,53)(H,48,54)(H,49,52).
What are the key properties of 2-[17-(3-aminopropyl)-11-benzyl-5-[(5-chloro-1H-indol-3-yl)methyl]-3,6,9,12,15,18-hexaoxo-8,14-di(propan-2-yl)-1,4,7,10,13,16-hexazacyclooctadec-2-yl]-2-hydroxyacetamide?
2-[17-(3-aminopropyl)-11-benzyl-5-[(5-chloro-1H-indol-3-yl)methyl]-3,6,9,12,15,18-hexaoxo-8,14-di(propan-2-yl)-1,4,7,10,13,16-hexazacyclooctadec-2-yl]-2-hydroxyacetamide has a molecular weight of 810.35 g/mol, XLogP of -0.57, 11 rotatable bonds, 10 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[17-(3-aminopropyl)-11-benzyl-5-[(5-chloro-1H-indol-3-yl)methyl]-3,6,9,12,15,18-hexaoxo-8,14-di(propan-2-yl)-1,4,7,10,13,16-hexazacyclooctadec-2-yl]-2-hydroxyacetamide is sourced from PubChem (CID 163000672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).