(1S,7S,11S,15R,18S,21R,24S)-15-[[(2R,9R,14S)-14-acetamido-2-[(4-chlorophenyl)methyl]-3,11,15-trioxo-1,4,10-triazacyclopentadecane-9-carbonyl]amino]-24-(2-methylpropyl)-21-(naphthalen-2-ylmethyl)-2,8,13,16,19,22,25,32-octaoxo-3,9,12,17,20,23,26,31-octazatricyclo[16.8.8.03,7]tetratriacontane-11-carboxylic acid

C64H84ClN13O15 — CID 73356224

IUPAC(1S,7S,11S,15R,18S,21R,24S)-15-[[(2R,9R,14S)-14-acetamido-2-[(4-chlorophenyl)methyl]-3,11,15-trioxo-1,4,10-triazacyclopentadecane-9-carbonyl]amino]-24-(2-methylpropyl)-21-(naphthalen-2-ylmethyl)-2,8,13,16,19,22,25,32-octaoxo-3,9,12,17,20,23,26,31-octazatricyclo[16.8.8.03,7]tetratriacontane-11-carboxylic acid
SMILESCC(=O)N[C@H]1CCC(=O)N[C@@H](C(=O)N[C@@H]2CC(=O)N[C@H](C(=O)O)CNC(=O)[C@@H]3CCCN3C(=O)[C@@H]3CCCCNC(=O)CC[C@H](NC2=O)C(=O)N[C@H](Cc2ccc4ccccc4c2)C(=O)N[C@@H](CC(C)C)C(=O)N3)CCCCNC(=O)[C@@H](Cc2ccc(Cl)cc2)NC1=O
InChIInChI=1S/C64H84ClN13O15/c1-35(2)29-46-59(87)73-45-14-7-8-26-66-52(80)24-22-44(58(86)76-48(60(88)74-46)32-38-16-19-39-11-4-5-12-40(39)30-38)72-61(89)49(33-54(82)71-50(64(92)93)34-68-62(90)51-15-10-28-78(51)63(45)91)77-56(84)42-13-6-9-27-67-55(83)47(31-37-17-20-41(65)21-18-37)75-57(85)43(69-36(3)79)23-25-53(81)70-42/h4-5,11-12,16-21,30,35,42-51H,6-10,13-15,22-29,31-34H2,1-3H3,(H,66,80)(H,67,83)(H,68,90)(H,69,79)(H,70,81)(H,71,82)(H,72,89)(H,73,87)(H,74,88)(H,75,85)(H,76,86)(H,77,84)(H,92,93)/t42-,43+,44+,45+,46+,47-,48-,49-,50+,51+/m1/s1
InChIKeyBBCJRCCNKFCRKB-AOXAPMFWSA-N
MW1310.90 g/mol
LogP-0.54
Rot. Bonds10

About (1S,7S,11S,15R,18S,21R,24S)-15-[[(2R,9R,14S)-14-acetamido-2-[(4-chlorophenyl)methyl]-3,11,15-trioxo-1,4,10-triazacyclopentadecane-9-carbonyl]amino]-24-(2-methylpropyl)-21-(naphthalen-2-ylmethyl)-2,8,13,16,19,22,25,32-octaoxo-3,9,12,17,20,23,26,31-octazatricyclo[16.8.8.03,7]tetratriacontane-11-carboxylic acid

(1S,7S,11S,15R,18S,21R,24S)-15-[[(2R,9R,14S)-14-acetamido-2-[(4-chlorophenyl)methyl]-3,11,15-trioxo-1,4,10-triazacyclopentadecane-9-carbonyl]amino]-24-(2-methylpropyl)-21-(naphthalen-2-ylmethyl)-2,8,13,16,19,22,25,32-octaoxo-3,9,12,17,20,23,26,31-octazatricyclo[16.8.8.03,7]tetratriacontane-11-carboxylic acid (PubChem CID 73356224) has the molecular formula C64H84ClN13O15 and a molecular weight of 1310.90 g/mol. Its IUPAC name is (1S,7S,11S,15R,18S,21R,24S)-15-[[(2R,9R,14S)-14-acetamido-2-[(4-chlorophenyl)methyl]-3,11,15-trioxo-1,4,10-triazacyclopentadecane-9-carbonyl]amino]-24-(2-methylpropyl)-21-(naphthalen-2-ylmethyl)-2,8,13,16,19,22,25,32-octaoxo-3,9,12,17,20,23,26,31-octazatricyclo[16.8.8.03,7]tetratriacontane-11-carboxylic acid.

Molecular Properties

Compound Name(1S,7S,11S,15R,18S,21R,24S)-15-[[(2R,9R,14S)-14-acetamido-2-[(4-chlorophenyl)methyl]-3,11,15-trioxo-1,4,10-triazacyclopentadecane-9-carbonyl]amino]-24-(2-methylpropyl)-21-(naphthalen-2-ylmethyl)-2,8,13,16,19,22,25,32-octaoxo-3,9,12,17,20,23,26,31-octazatricyclo[16.8.8.03,7]tetratriacontane-11-carboxylic acid
PubChem CID73356224
Molecular FormulaC64H84ClN13O15
Molecular Weight1310.90 g/mol
Exact Mass1309.59
IUPAC Name(1S,7S,11S,15R,18S,21R,24S)-15-[[(2R,9R,14S)-14-acetamido-2-[(4-chlorophenyl)methyl]-3,11,15-trioxo-1,4,10-triazacyclopentadecane-9-carbonyl]amino]-24-(2-methylpropyl)-21-(naphthalen-2-ylmethyl)-2,8,13,16,19,22,25,32-octaoxo-3,9,12,17,20,23,26,31-octazatricyclo[16.8.8.03,7]tetratriacontane-11-carboxylic acid
SMILESCC(=O)N[C@H]1CCC(=O)N[C@@H](C(=O)N[C@@H]2CC(=O)N[C@H](C(=O)O)CNC(=O)[C@@H]3CCCN3C(=O)[C@@H]3CCCCNC(=O)CC[C@H](NC2=O)C(=O)N[C@H](Cc2ccc4ccccc4c2)C(=O)N[C@@H](CC(C)C)C(=O)N3)CCCCNC(=O)[C@@H](Cc2ccc(Cl)cc2)NC1=O
InChIInChI=1S/C64H84ClN13O15/c1-35(2)29-46-59(87)73-45-14-7-8-26-66-52(80)24-22-44(58(86)76-48(60(88)74-46)32-38-16-19-39-11-4-5-12-40(39)30-38)72-61(89)49(33-54(82)71-50(64(92)93)34-68-62(90)51-15-10-28-78(51)63(45)91)77-56(84)42-13-6-9-27-67-55(83)47(31-37-17-20-41(65)21-18-37)75-57(85)43(69-36(3)79)23-25-53(81)70-42/h4-5,11-12,16-21,30,35,42-51H,6-10,13-15,22-29,31-34H2,1-3H3,(H,66,80)(H,67,83)(H,68,90)(H,69,79)(H,70,81)(H,71,82)(H,72,89)(H,73,87)(H,74,88)(H,75,85)(H,76,86)(H,77,84)(H,92,93)/t42-,43+,44+,45+,46+,47-,48-,49-,50+,51+/m1/s1
InChIKeyBBCJRCCNKFCRKB-AOXAPMFWSA-N
XLogP-0.54
TPSA406.81 Ų
H-Bond Donors13
H-Bond Acceptors14
Rotatable Bonds10
Heavy Atoms93
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001310.90
LogP ≤ 5-0.54
H-Bond Donors ≤ 513
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze (1S,7S,11S,15R,18S,21R,24S)-15-[[(2R,9R,14S)-14-acetamido-2-[(4-chlorophenyl)methyl]-3,11,15-trioxo-1,4,10-triazacyclopentadecane-9-carbonyl]amino]-24-(2-methylpropyl)-21-(naphthalen-2-ylmethyl)-2,8,13,16,19,22,25,32-octaoxo-3,9,12,17,20,23,26,31-octazatricyclo[16.8.8.03,7]tetratriacontane-11-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,7S,11S,15R,18S,21R,24S)-15-[[(2R,9R,14S)-14-acetamido-2-[(4-chlorophenyl)methyl]-3,11,15-trioxo-1,4,10-triazacyclopentadecane-9-carbonyl]amino]-24-(2-methylpropyl)-21-(naphthalen-2-ylmethyl)-2,8,13,16,19,22,25,32-octaoxo-3,9,12,17,20,23,26,31-octazatricyclo[16.8.8.03,7]tetratriacontane-11-carboxylic acid?
The IUPAC name of (1S,7S,11S,15R,18S,21R,24S)-15-[[(2R,9R,14S)-14-acetamido-2-[(4-chlorophenyl)methyl]-3,11,15-trioxo-1,4,10-triazacyclopentadecane-9-carbonyl]amino]-24-(2-methylpropyl)-21-(naphthalen-2-ylmethyl)-2,8,13,16,19,22,25,32-octaoxo-3,9,12,17,20,23,26,31-octazatricyclo[16.8.8.03,7]tetratriacontane-11-carboxylic acid (CID 73356224) is (1S,7S,11S,15R,18S,21R,24S)-15-[[(2R,9R,14S)-14-acetamido-2-[(4-chlorophenyl)methyl]-3,11,15-trioxo-1,4,10-triazacyclopentadecane-9-carbonyl]amino]-24-(2-methylpropyl)-21-(naphthalen-2-ylmethyl)-2,8,13,16,19,22,25,32-octaoxo-3,9,12,17,20,23,26,31-octazatricyclo[16.8.8.03,7]tetratriacontane-11-carboxylic acid.
What is the SMILES notation for (1S,7S,11S,15R,18S,21R,24S)-15-[[(2R,9R,14S)-14-acetamido-2-[(4-chlorophenyl)methyl]-3,11,15-trioxo-1,4,10-triazacyclopentadecane-9-carbonyl]amino]-24-(2-methylpropyl)-21-(naphthalen-2-ylmethyl)-2,8,13,16,19,22,25,32-octaoxo-3,9,12,17,20,23,26,31-octazatricyclo[16.8.8.03,7]tetratriacontane-11-carboxylic acid?
The canonical SMILES for (1S,7S,11S,15R,18S,21R,24S)-15-[[(2R,9R,14S)-14-acetamido-2-[(4-chlorophenyl)methyl]-3,11,15-trioxo-1,4,10-triazacyclopentadecane-9-carbonyl]amino]-24-(2-methylpropyl)-21-(naphthalen-2-ylmethyl)-2,8,13,16,19,22,25,32-octaoxo-3,9,12,17,20,23,26,31-octazatricyclo[16.8.8.03,7]tetratriacontane-11-carboxylic acid is CC(=O)N[C@H]1CCC(=O)N[C@@H](C(=O)N[C@@H]2CC(=O)N[C@H](C(=O)O)CNC(=O)[C@@H]3CCCN3C(=O)[C@@H]3CCCCNC(=O)CC[C@H](NC2=O)C(=O)N[C@H](Cc2ccc4ccccc4c2)C(=O)N[C@@H](CC(C)C)C(=O)N3)CCCCNC(=O)[C@@H](Cc2ccc(Cl)cc2)NC1=O.
What is the InChIKey of (1S,7S,11S,15R,18S,21R,24S)-15-[[(2R,9R,14S)-14-acetamido-2-[(4-chlorophenyl)methyl]-3,11,15-trioxo-1,4,10-triazacyclopentadecane-9-carbonyl]amino]-24-(2-methylpropyl)-21-(naphthalen-2-ylmethyl)-2,8,13,16,19,22,25,32-octaoxo-3,9,12,17,20,23,26,31-octazatricyclo[16.8.8.03,7]tetratriacontane-11-carboxylic acid?
The InChIKey is BBCJRCCNKFCRKB-AOXAPMFWSA-N. The full InChI is InChI=1S/C64H84ClN13O15/c1-35(2)29-46-59(87)73-45-14-7-8-26-66-52(80)24-22-44(58(86)76-48(60(88)74-46)32-38-16-19-39-11-4-5-12-40(39)30-38)72-61(89)49(33-54(82)71-50(64(92)93)34-68-62(90)51-15-10-28-78(51)63(45)91)77-56(84)42-13-6-9-27-67-55(83)47(31-37-17-20-41(65)21-18-37)75-57(85)43(69-36(3)79)23-25-53(81)70-42/h4-5,11-12,16-21,30,35,42-51H,6-10,13-15,22-29,31-34H2,1-3H3,(H,66,80)(H,67,83)(H,68,90)(H,69,79)(H,70,81)(H,71,82)(H,72,89)(H,73,87)(H,74,88)(H,75,85)(H,76,86)(H,77,84)(H,92,93)/t42-,43+,44+,45+,46+,47-,48-,49-,50+,51+/m1/s1.
What are the key properties of (1S,7S,11S,15R,18S,21R,24S)-15-[[(2R,9R,14S)-14-acetamido-2-[(4-chlorophenyl)methyl]-3,11,15-trioxo-1,4,10-triazacyclopentadecane-9-carbonyl]amino]-24-(2-methylpropyl)-21-(naphthalen-2-ylmethyl)-2,8,13,16,19,22,25,32-octaoxo-3,9,12,17,20,23,26,31-octazatricyclo[16.8.8.03,7]tetratriacontane-11-carboxylic acid?
(1S,7S,11S,15R,18S,21R,24S)-15-[[(2R,9R,14S)-14-acetamido-2-[(4-chlorophenyl)methyl]-3,11,15-trioxo-1,4,10-triazacyclopentadecane-9-carbonyl]amino]-24-(2-methylpropyl)-21-(naphthalen-2-ylmethyl)-2,8,13,16,19,22,25,32-octaoxo-3,9,12,17,20,23,26,31-octazatricyclo[16.8.8.03,7]tetratriacontane-11-carboxylic acid has a molecular weight of 1310.90 g/mol, XLogP of -0.54, 10 rotatable bonds, 13 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,7S,11S,15R,18S,21R,24S)-15-[[(2R,9R,14S)-14-acetamido-2-[(4-chlorophenyl)methyl]-3,11,15-trioxo-1,4,10-triazacyclopentadecane-9-carbonyl]amino]-24-(2-methylpropyl)-21-(naphthalen-2-ylmethyl)-2,8,13,16,19,22,25,32-octaoxo-3,9,12,17,20,23,26,31-octazatricyclo[16.8.8.03,7]tetratriacontane-11-carboxylic acid is sourced from PubChem (CID 73356224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).