(2R,9S)-2-(2-aminoethyl)-N-[(2R,3S,6R)-8-amino-2-hydroxy-4-oxo-6-[[(2S,5S,8S,11S,16S,19S,22S)-5,8,19-tris(2-aminoethyl)-22-[(3-chlorophenyl)methyl]-11-[(1R)-1-hydroxyethyl]-2-(2-methylpropyl)-3,6,9,12,17,20,23-heptaoxo-1,4,7,10,13,18-hexazacyclotricos-16-yl]carbamoyl]octan-3-yl]-9-methyl-4-oxoundecanamide — IUPAC name, SMILES, InChIKey & properties

Name: (2R,9S)-2-(2-aminoethyl)-N-[(2R,3S,6R)-8-amino-2-hydroxy-4-oxo-6-[[(2S,5S,8S,11S,16S,19S,22S)-5,8,19-tris(2-aminoethyl)-22-[(3-chlorophenyl)methyl]-11-[(1R)-1-hydroxyethyl]-2-(2-methylpropyl)-3,6,9,12,17,20,23-heptaoxo-1,4,7,10,13,18-hexazacyclotricos-16-yl]carbamoyl]octan-3-yl]-9-methyl-4-oxoundecanamide — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

About (2R,9S)-2-(2-aminoethyl)-N-[(2R,3S,6R)-8-amino-2-hydroxy-4-oxo-6-[[(2S,5S,8S,11S,16S,19S,22S)-5,8,19-tris(2-aminoethyl)-22-[(3-chlorophenyl)methyl]-11-[(1R)-1-hydroxyethyl]-2-(2-methylpropyl)-3,6,9,12,17,20,23-heptaoxo-1,4,7,10,13,18-hexazacyclotricos-16-yl]carbamoyl]octan-3-yl]-9-methyl-4-oxoundecanamide

(2R,9S)-2-(2-aminoethyl)-N-[(2R,3S,6R)-8-amino-2-hydroxy-4-oxo-6-[[(2S,5S,8S,11S,16S,19S,22S)-5,8,19-tris(2-aminoethyl)-22-[(3-chlorophenyl)methyl]-11-[(1R)-1-hydroxyethyl]-2-(2-methylpropyl)-3,6,9,12,17,20,23-heptaoxo-1,4,7,10,13,18-hexazacyclotricos-16-yl]carbamoyl]octan-3-yl]-9-methyl-4-oxoundecanamide (PubChem CID 162258289) has the molecular formula C59H100ClN13O13 and a molecular weight of 1234.98 g/mol. Its IUPAC name is (2R,9S)-2-(2-aminoethyl)-N-[(2R,3S,6R)-8-amino-2-hydroxy-4-oxo-6-[[(2S,5S,8S,11S,16S,19S,22S)-5,8,19-tris(2-aminoethyl)-22-[(3-chlorophenyl)methyl]-11-[(1R)-1-hydroxyethyl]-2-(2-methylpropyl)-3,6,9,12,17,20,23-heptaoxo-1,4,7,10,13,18-hexazacyclotricos-16-yl]carbamoyl]octan-3-yl]-9-methyl-4-oxoundecanamide.

Molecular Properties

Compound Name	(2R,9S)-2-(2-aminoethyl)-N-[(2R,3S,6R)-8-amino-2-hydroxy-4-oxo-6-[[(2S,5S,8S,11S,16S,19S,22S)-5,8,19-tris(2-aminoethyl)-22-[(3-chlorophenyl)methyl]-11-[(1R)-1-hydroxyethyl]-2-(2-methylpropyl)-3,6,9,12,17,20,23-heptaoxo-1,4,7,10,13,18-hexazacyclotricos-16-yl]carbamoyl]octan-3-yl]-9-methyl-4-oxoundecanamide
PubChem CID	162258289
Molecular Formula	C59H100ClN13O13
Molecular Weight	1234.98 g/mol
Exact Mass	1233.73
IUPAC Name	(2R,9S)-2-(2-aminoethyl)-N-[(2R,3S,6R)-8-amino-2-hydroxy-4-oxo-6-[[(2S,5S,8S,11S,16S,19S,22S)-5,8,19-tris(2-aminoethyl)-22-[(3-chlorophenyl)methyl]-11-[(1R)-1-hydroxyethyl]-2-(2-methylpropyl)-3,6,9,12,17,20,23-heptaoxo-1,4,7,10,13,18-hexazacyclotricos-16-yl]carbamoyl]octan-3-yl]-9-methyl-4-oxoundecanamide
SMILES	CC[C@H](C)CCCCC(=O)C[C@@H](CCN)C(=O)N[C@H](C(=O)C[C@@H](CCN)C(=O)N[C@H]1CCNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCN)NC(=O)[C@H](CCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](Cc2cccc(Cl)c2)CC(=O)[C@H](CCN)NC1=O)[C@@H](C)O
InChI	InChI=1S/C59H100ClN13O13/c1-7-34(4)11-8-9-14-42(76)30-38(15-21-61)53(80)72-50(35(5)74)49(78)31-39(16-22-62)52(79)68-46-20-26-66-59(86)51(36(6)75)73-57(84)45(19-25-65)69-55(82)44(18-24-64)70-58(85)47(27-33(2)3)71-54(81)40(28-37-12-10-13-41(60)29-37)32-48(77)43(17-23-63)67-56(46)83/h10,12-13,29,33-36,38-40,43-47,50-51,74-75H,7-9,11,14-28,30-32,61-65H2,1-6H3,(H,66,86)(H,67,83)(H,68,79)(H,69,82)(H,70,85)(H,71,81)(H,72,80)(H,73,84)/t34-,35+,36+,38+,39+,40-,43-,44-,45-,46-,47-,50-,51-/m0/s1
InChIKey	KBGUESPMAPFZHB-BCCYFAEJSA-N
XLogP	-1.32
TPSA	454.57 Å²
H-Bond Donors	15
H-Bond Acceptors	18
Rotatable Bonds	31
Heavy Atoms	86
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1234.98
LogP ≤ 5	-1.32
H-Bond Donors ≤ 5	15
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Analyze (2R,9S)-2-(2-aminoethyl)-N-[(2R,3S,6R)-8-amino-2-hydroxy-4-oxo-6-[[(2S,5S,8S,11S,16S,19S,22S)-5,8,19-tris(2-aminoethyl)-22-[(3-chlorophenyl)methyl]-11-[(1R)-1-hydroxyethyl]-2-(2-methylpropyl)-3,6,9,12,17,20,23-heptaoxo-1,4,7,10,13,18-hexazacyclotricos-16-yl]carbamoyl]octan-3-yl]-9-methyl-4-oxoundecanamide with MolForge

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Related Compounds

Frequently Asked Questions

What is the IUPAC name of (2R,9S)-2-(2-aminoethyl)-N-[(2R,3S,6R)-8-amino-2-hydroxy-4-oxo-6-[[(2S,5S,8S,11S,16S,19S,22S)-5,8,19-tris(2-aminoethyl)-22-[(3-chlorophenyl)methyl]-11-[(1R)-1-hydroxyethyl]-2-(2-methylpropyl)-3,6,9,12,17,20,23-heptaoxo-1,4,7,10,13,18-hexazacyclotricos-16-yl]carbamoyl]octan-3-yl]-9-methyl-4-oxoundecanamide?

The IUPAC name of (2R,9S)-2-(2-aminoethyl)-N-[(2R,3S,6R)-8-amino-2-hydroxy-4-oxo-6-[[(2S,5S,8S,11S,16S,19S,22S)-5,8,19-tris(2-aminoethyl)-22-[(3-chlorophenyl)methyl]-11-[(1R)-1-hydroxyethyl]-2-(2-methylpropyl)-3,6,9,12,17,20,23-heptaoxo-1,4,7,10,13,18-hexazacyclotricos-16-yl]carbamoyl]octan-3-yl]-9-methyl-4-oxoundecanamide (CID 162258289) is (2R,9S)-2-(2-aminoethyl)-N-[(2R,3S,6R)-8-amino-2-hydroxy-4-oxo-6-[[(2S,5S,8S,11S,16S,19S,22S)-5,8,19-tris(2-aminoethyl)-22-[(3-chlorophenyl)methyl]-11-[(1R)-1-hydroxyethyl]-2-(2-methylpropyl)-3,6,9,12,17,20,23-heptaoxo-1,4,7,10,13,18-hexazacyclotricos-16-yl]carbamoyl]octan-3-yl]-9-methyl-4-oxoundecanamide.

What is the SMILES notation for (2R,9S)-2-(2-aminoethyl)-N-[(2R,3S,6R)-8-amino-2-hydroxy-4-oxo-6-[[(2S,5S,8S,11S,16S,19S,22S)-5,8,19-tris(2-aminoethyl)-22-[(3-chlorophenyl)methyl]-11-[(1R)-1-hydroxyethyl]-2-(2-methylpropyl)-3,6,9,12,17,20,23-heptaoxo-1,4,7,10,13,18-hexazacyclotricos-16-yl]carbamoyl]octan-3-yl]-9-methyl-4-oxoundecanamide?

The canonical SMILES for (2R,9S)-2-(2-aminoethyl)-N-[(2R,3S,6R)-8-amino-2-hydroxy-4-oxo-6-[[(2S,5S,8S,11S,16S,19S,22S)-5,8,19-tris(2-aminoethyl)-22-[(3-chlorophenyl)methyl]-11-[(1R)-1-hydroxyethyl]-2-(2-methylpropyl)-3,6,9,12,17,20,23-heptaoxo-1,4,7,10,13,18-hexazacyclotricos-16-yl]carbamoyl]octan-3-yl]-9-methyl-4-oxoundecanamide is CC[C@H](C)CCCCC(=O)C[C@@H](CCN)C(=O)N[C@H](C(=O)C[C@@H](CCN)C(=O)N[C@H]1CCNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCN)NC(=O)[C@H](CCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](Cc2cccc(Cl)c2)CC(=O)[C@H](CCN)NC1=O)[C@@H](C)O.

What is the InChIKey of (2R,9S)-2-(2-aminoethyl)-N-[(2R,3S,6R)-8-amino-2-hydroxy-4-oxo-6-[[(2S,5S,8S,11S,16S,19S,22S)-5,8,19-tris(2-aminoethyl)-22-[(3-chlorophenyl)methyl]-11-[(1R)-1-hydroxyethyl]-2-(2-methylpropyl)-3,6,9,12,17,20,23-heptaoxo-1,4,7,10,13,18-hexazacyclotricos-16-yl]carbamoyl]octan-3-yl]-9-methyl-4-oxoundecanamide?

The InChIKey is KBGUESPMAPFZHB-BCCYFAEJSA-N. The full InChI is InChI=1S/C59H100ClN13O13/c1-7-34(4)11-8-9-14-42(76)30-38(15-21-61)53(80)72-50(35(5)74)49(78)31-39(16-22-62)52(79)68-46-20-26-66-59(86)51(36(6)75)73-57(84)45(19-25-65)69-55(82)44(18-24-64)70-58(85)47(27-33(2)3)71-54(81)40(28-37-12-10-13-41(60)29-37)32-48(77)43(17-23-63)67-56(46)83/h10,12-13,29,33-36,38-40,43-47,50-51,74-75H,7-9,11,14-28,30-32,61-65H2,1-6H3,(H,66,86)(H,67,83)(H,68,79)(H,69,82)(H,70,85)(H,71,81)(H,72,80)(H,73,84)/t34-,35+,36+,38+,39+,40-,43-,44-,45-,46-,47-,50-,51-/m0/s1.

What are the key properties of (2R,9S)-2-(2-aminoethyl)-N-[(2R,3S,6R)-8-amino-2-hydroxy-4-oxo-6-[[(2S,5S,8S,11S,16S,19S,22S)-5,8,19-tris(2-aminoethyl)-22-[(3-chlorophenyl)methyl]-11-[(1R)-1-hydroxyethyl]-2-(2-methylpropyl)-3,6,9,12,17,20,23-heptaoxo-1,4,7,10,13,18-hexazacyclotricos-16-yl]carbamoyl]octan-3-yl]-9-methyl-4-oxoundecanamide?

Where does this data come from?

All data for (2R,9S)-2-(2-aminoethyl)-N-[(2R,3S,6R)-8-amino-2-hydroxy-4-oxo-6-[[(2S,5S,8S,11S,16S,19S,22S)-5,8,19-tris(2-aminoethyl)-22-[(3-chlorophenyl)methyl]-11-[(1R)-1-hydroxyethyl]-2-(2-methylpropyl)-3,6,9,12,17,20,23-heptaoxo-1,4,7,10,13,18-hexazacyclotricos-16-yl]carbamoyl]octan-3-yl]-9-methyl-4-oxoundecanamide is sourced from PubChem (CID 162258289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).