6,9,18-tris(2-aminoethyl)-12-benzyl-21-(methylamino)-3,15-bis(2-methylpropyl)-1,4,7,10,13,16,19-heptazacyclotricosane-2,5,8,11,14,17,20-heptone

C38H65N11O7 — CID 59787261

IUPAC6,9,18-tris(2-aminoethyl)-12-benzyl-21-(methylamino)-3,15-bis(2-methylpropyl)-1,4,7,10,13,16,19-heptazacyclotricosane-2,5,8,11,14,17,20-heptone
SMILESCNC1CCNC(=O)C(CC(C)C)NC(=O)C(CCN)NC(=O)C(CCN)NC(=O)C(Cc2ccccc2)NC(=O)C(CC(C)C)NC(=O)C(CCN)NC1=O
InChIInChI=1S/C38H65N11O7/c1-22(2)19-29-32(50)43-18-14-25(42-5)33(51)44-27(12-16-40)36(54)48-30(20-23(3)4)37(55)49-31(21-24-9-7-6-8-10-24)38(56)46-26(11-15-39)34(52)45-28(13-17-41)35(53)47-29/h6-10,22-23,25-31,42H,11-21,39-41H2,1-5H3,(H,43,50)(H,44,51)(H,45,52)(H,46,56)(H,47,53)(H,48,54)(H,49,55)
InChIKeyINBRZTHPSBYDAU-UHFFFAOYSA-N
MW788.01 g/mol
LogP-2.62
Rot. Bonds13

About 6,9,18-tris(2-aminoethyl)-12-benzyl-21-(methylamino)-3,15-bis(2-methylpropyl)-1,4,7,10,13,16,19-heptazacyclotricosane-2,5,8,11,14,17,20-heptone

6,9,18-tris(2-aminoethyl)-12-benzyl-21-(methylamino)-3,15-bis(2-methylpropyl)-1,4,7,10,13,16,19-heptazacyclotricosane-2,5,8,11,14,17,20-heptone (PubChem CID 59787261) has the molecular formula C38H65N11O7 and a molecular weight of 788.01 g/mol. Its IUPAC name is 6,9,18-tris(2-aminoethyl)-12-benzyl-21-(methylamino)-3,15-bis(2-methylpropyl)-1,4,7,10,13,16,19-heptazacyclotricosane-2,5,8,11,14,17,20-heptone.

Molecular Properties

Compound Name6,9,18-tris(2-aminoethyl)-12-benzyl-21-(methylamino)-3,15-bis(2-methylpropyl)-1,4,7,10,13,16,19-heptazacyclotricosane-2,5,8,11,14,17,20-heptone
PubChem CID59787261
Molecular FormulaC38H65N11O7
Molecular Weight788.01 g/mol
Exact Mass787.51
IUPAC Name6,9,18-tris(2-aminoethyl)-12-benzyl-21-(methylamino)-3,15-bis(2-methylpropyl)-1,4,7,10,13,16,19-heptazacyclotricosane-2,5,8,11,14,17,20-heptone
SMILESCNC1CCNC(=O)C(CC(C)C)NC(=O)C(CCN)NC(=O)C(CCN)NC(=O)C(Cc2ccccc2)NC(=O)C(CC(C)C)NC(=O)C(CCN)NC1=O
InChIInChI=1S/C38H65N11O7/c1-22(2)19-29-32(50)43-18-14-25(42-5)33(51)44-27(12-16-40)36(54)48-30(20-23(3)4)37(55)49-31(21-24-9-7-6-8-10-24)38(56)46-26(11-15-39)34(52)45-28(13-17-41)35(53)47-29/h6-10,22-23,25-31,42H,11-21,39-41H2,1-5H3,(H,43,50)(H,44,51)(H,45,52)(H,46,56)(H,47,53)(H,48,54)(H,49,55)
InChIKeyINBRZTHPSBYDAU-UHFFFAOYSA-N
XLogP-2.62
TPSA293.79 Ų
H-Bond Donors11
H-Bond Acceptors11
Rotatable Bonds13
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500788.01
LogP ≤ 5-2.62
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1011

Analyze 6,9,18-tris(2-aminoethyl)-12-benzyl-21-(methylamino)-3,15-bis(2-methylpropyl)-1,4,7,10,13,16,19-heptazacyclotricosane-2,5,8,11,14,17,20-heptone with MolForge

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Related Compounds

(3S,6S,9S,12S,15R,18S,21S)-21-amino-6,9,18-tris(2-aminoethyl)-15-benzyl-3-(1-hydroxyethyl)-12-(2-methylpropyl)-1,4,7,10,13,16,19-heptazacyclotricosane-2,5,8,11,14,17,20-heptone
CID 102453269
6,9,18-tris(2-aminoethyl)-3,12-bis(1-hydroxyethyl)-21-(methylamino)-15-(2-methylpropyl)-1,4,7,10,13,16,19-heptazacyclotricosane-2,5,8,11,14,17,20-heptone
CID 59787254
(2S,3R)-2-amino-3-hydroxy-N-[(3S,6S,9S,12S,15R,18S,21S,24S)-6,9,18,21-tetrakis(2-aminoethyl)-15-benzyl-3-[(1R)-1-hydroxyethyl]-12-(2-methylpropyl)-2,5,8,11,14,17,20,23-octaoxo-1,4,7,10,13,16,19,22-octazacyclohexacos-24-yl]butanamide
CID 10772239
(15R)-6,9,18-tris(2-aminoethyl)-15-benzyl-3-(1-hydroxyethyl)-21-methyl-12-(2-methylpropyl)-1,4,7,10,13,16,19-heptazacyclotricosane-2,5,8,11,14,17,20-heptone
CID 71164755
N-[(2S)-4-amino-1-oxo-1-[[(3S,6S,9S,12S,15R,18S,21S)-6,9,18-tris(2-aminoethyl)-15-benzyl-3,12-bis(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptazacyclotricos-21-yl]amino]butan-2-yl]-3-hydroxy-7-methyloctanamide
CID 155311116
(3R,6S,9S,12S,15S)-3-(4-aminobutyl)-12-benzyl-6,9,15-tris(2-methylpropyl)-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11,14-pentone
CID 25019306
N-[(2R)-4-amino-1-oxo-1-[[(3S,6S,9S,12S,15R,18S,21S)-6,9,18-tris(2-aminoethyl)-15-benzyl-3,12-bis(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptazacyclotricos-21-yl]amino]butan-2-yl]-3-hydroxyoctanamide
CID 155310559
(3R)-N-[(2R)-3-amino-1-oxo-1-[[(3S,6S,9S,12S,15R,18S,21S)-6,9,18-tris(2-aminoethyl)-15-benzyl-3,12-bis(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptazacyclotricos-21-yl]amino]propan-2-yl]-3-hydroxydecanamide
CID 155311120
(3R)-N-[(2R)-4-amino-1-oxo-1-[[(3S,6S,9S,12S,15R,18S,21S)-6,9,18-tris(2-aminoethyl)-12-benzyl-3-(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-15-(2-phenylethyl)-1,4,7,10,13,16,19-heptazacyclotricos-21-yl]amino]butan-2-yl]-3-hydroxydecanamide
CID 155310457
(3R)-N-[(2R)-4-amino-1-oxo-1-[[(3S,6S,9S,12S,15R,18S,21S)-6,9,18-tris(2-aminoethyl)-15-benzyl-12-(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-3-(2-phenylethyl)-1,4,7,10,13,16,19-heptazacyclotricos-21-yl]amino]butan-2-yl]-3-hydroxydecanamide
CID 155310538
(2S,3R)-3-hydroxy-N-[(2R)-3-hydroxy-1-oxo-1-[[(3S,6S,9S,12S,18S,21S)-6,9,18-tris(2-aminoethyl)-15-benzyl-3-[(1R)-1-hydroxyethyl]-12-(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptazacyclotricos-21-yl]amino]propan-2-yl]-2-(methanesulfonamido)butanamide
CID 145392938
(2S,3R)-N-[(2S)-4-amino-1-oxo-1-[[(3S,6S,9S,12S,15R,18S,21S)-6,9,18-tris(2-aminoethyl)-15-benzyl-3-[(1R)-1-hydroxyethyl]-12-(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptazacyclotricos-21-yl]amino]butan-2-yl]-2-(diaminomethylideneamino)-3-hydroxybutanamide
CID 53238802

Frequently Asked Questions

What is the IUPAC name of 6,9,18-tris(2-aminoethyl)-12-benzyl-21-(methylamino)-3,15-bis(2-methylpropyl)-1,4,7,10,13,16,19-heptazacyclotricosane-2,5,8,11,14,17,20-heptone?
The IUPAC name of 6,9,18-tris(2-aminoethyl)-12-benzyl-21-(methylamino)-3,15-bis(2-methylpropyl)-1,4,7,10,13,16,19-heptazacyclotricosane-2,5,8,11,14,17,20-heptone (CID 59787261) is 6,9,18-tris(2-aminoethyl)-12-benzyl-21-(methylamino)-3,15-bis(2-methylpropyl)-1,4,7,10,13,16,19-heptazacyclotricosane-2,5,8,11,14,17,20-heptone.
What is the SMILES notation for 6,9,18-tris(2-aminoethyl)-12-benzyl-21-(methylamino)-3,15-bis(2-methylpropyl)-1,4,7,10,13,16,19-heptazacyclotricosane-2,5,8,11,14,17,20-heptone?
The canonical SMILES for 6,9,18-tris(2-aminoethyl)-12-benzyl-21-(methylamino)-3,15-bis(2-methylpropyl)-1,4,7,10,13,16,19-heptazacyclotricosane-2,5,8,11,14,17,20-heptone is CNC1CCNC(=O)C(CC(C)C)NC(=O)C(CCN)NC(=O)C(CCN)NC(=O)C(Cc2ccccc2)NC(=O)C(CC(C)C)NC(=O)C(CCN)NC1=O.
What is the InChIKey of 6,9,18-tris(2-aminoethyl)-12-benzyl-21-(methylamino)-3,15-bis(2-methylpropyl)-1,4,7,10,13,16,19-heptazacyclotricosane-2,5,8,11,14,17,20-heptone?
The InChIKey is INBRZTHPSBYDAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H65N11O7/c1-22(2)19-29-32(50)43-18-14-25(42-5)33(51)44-27(12-16-40)36(54)48-30(20-23(3)4)37(55)49-31(21-24-9-7-6-8-10-24)38(56)46-26(11-15-39)34(52)45-28(13-17-41)35(53)47-29/h6-10,22-23,25-31,42H,11-21,39-41H2,1-5H3,(H,43,50)(H,44,51)(H,45,52)(H,46,56)(H,47,53)(H,48,54)(H,49,55).
What are the key properties of 6,9,18-tris(2-aminoethyl)-12-benzyl-21-(methylamino)-3,15-bis(2-methylpropyl)-1,4,7,10,13,16,19-heptazacyclotricosane-2,5,8,11,14,17,20-heptone?
6,9,18-tris(2-aminoethyl)-12-benzyl-21-(methylamino)-3,15-bis(2-methylpropyl)-1,4,7,10,13,16,19-heptazacyclotricosane-2,5,8,11,14,17,20-heptone has a molecular weight of 788.01 g/mol, XLogP of -2.62, 13 rotatable bonds, 11 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 6,9,18-tris(2-aminoethyl)-12-benzyl-21-(methylamino)-3,15-bis(2-methylpropyl)-1,4,7,10,13,16,19-heptazacyclotricosane-2,5,8,11,14,17,20-heptone is sourced from PubChem (CID 59787261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).