(2S)-4-[(4R,7S,10S,13S,16S,19R)-13-(4-aminobutyl)-4-[(3R)-3-[[5-[(8-amino-3,6,10,13,15,18-hexazabicyclo[6.6.4]octadecan-1-yl)amino]-5-oxopentanoyl]amino]-2-oxo-4-phenylbutyl]-16-(1-hydroxyethyl)-7-[(4-hydroxyphenyl)methyl]-10-(3H-inden-1-ylmethyl)-5,8,11,14,17-pentaoxo-1,2-dithia-6,12,15-triazacycloicos-19-yl]-2-(1-hydroxyethyl)-4-oxobutanoic acid

C71H103N13O14S2 — CID 158346237

About (2S)-4-[(4R,7S,10S,13S,16S,19R)-13-(4-aminobutyl)-4-[(3R)-3-[[5-[(8-amino-3,6,10,13,15,18-hexazabicyclo[6.6.4]octadecan-1-yl)amino]-5-oxopentanoyl]amino]-2-oxo-4-phenylbutyl]-16-(1-hydroxyethyl)-7-[(4-hydroxyphenyl)methyl]-10-(3H-inden-1-ylmethyl)-5,8,11,14,17-pentaoxo-1,2-dithia-6,12,15-triazacycloicos-19-yl]-2-(1-hydroxyethyl)-4-oxobutanoic acid

(2S)-4-[(4R,7S,10S,13S,16S,19R)-13-(4-aminobutyl)-4-[(3R)-3-[[5-[(8-amino-3,6,10,13,15,18-hexazabicyclo[6.6.4]octadecan-1-yl)amino]-5-oxopentanoyl]amino]-2-oxo-4-phenylbutyl]-16-(1-hydroxyethyl)-7-[(4-hydroxyphenyl)methyl]-10-(3H-inden-1-ylmethyl)-5,8,11,14,17-pentaoxo-1,2-dithia-6,12,15-triazacycloicos-19-yl]-2-(1-hydroxyethyl)-4-oxobutanoic acid (PubChem CID 158346237) has the molecular formula C71H103N13O14S2 and a molecular weight of 1426.82 g/mol. Its IUPAC name is (2S)-4-[(4R,7S,10S,13S,16S,19R)-13-(4-aminobutyl)-4-[(3R)-3-[[5-[(8-amino-3,6,10,13,15,18-hexazabicyclo[6.6.4]octadecan-1-yl)amino]-5-oxopentanoyl]amino]-2-oxo-4-phenylbutyl]-16-(1-hydroxyethyl)-7-[(4-hydroxyphenyl)methyl]-10-(3H-inden-1-ylmethyl)-5,8,11,14,17-pentaoxo-1,2-dithia-6,12,15-triazacycloicos-19-yl]-2-(1-hydroxyethyl)-4-oxobutanoic acid.

Molecular Properties

• Compound Name: (2S)-4-[(4R,7S,10S,13S,16S,19R)-13-(4-aminobutyl)-4-[(3R)-3-[[5-[(8-amino-3,6,10,13,15,18-hexazabicyclo[6.6.4]octadecan-1-yl)amino]-5-oxopentanoyl]amino]-2-oxo-4-phenylbutyl]-16-(1-hydroxyethyl)-7-[(4-hydroxyphenyl)methyl]-10-(3H-inden-1-ylmethyl)-5,8,11,14,17-pentaoxo-1,2-dithia-6,12,15-triazacycloicos-19-yl]-2-(1-hydroxyethyl)-4-oxobutanoic acid
• PubChem CID: 158346237
• Molecular Formula: C71H103N13O14S2
• Molecular Weight: 1426.82 g/mol
• Exact Mass: 1425.72
• IUPAC Name: (2S)-4-[(4R,7S,10S,13S,16S,19R)-13-(4-aminobutyl)-4-[(3R)-3-[[5-[(8-amino-3,6,10,13,15,18-hexazabicyclo[6.6.4]octadecan-1-yl)amino]-5-oxopentanoyl]amino]-2-oxo-4-phenylbutyl]-16-(1-hydroxyethyl)-7-[(4-hydroxyphenyl)methyl]-10-(3H-inden-1-ylmethyl)-5,8,11,14,17-pentaoxo-1,2-dithia-6,12,15-triazacycloicos-19-yl]-2-(1-hydroxyethyl)-4-oxobutanoic acid
• SMILES: CC(O)[C@H](CC(=O)[C@@H]1CSSC[C@H](CC(=O)[C@@H](Cc2ccccc2)NC(=O)CCCC(=O)NC23CNCCNCC(N)(CNCCNC2)NCCN3)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)C[C@H](CC2=CCc3ccccc32)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C(C)O)C(=O)C1)C(=O)O
• InChI: InChI=1S/C71H103N13O14S2/c1-44(85)55(69(97)98)37-59(88)51-35-62(91)65(45(2)86)83-68(96)56(15-8-9-24-72)81-66(94)50(33-49-21-20-48-13-6-7-14-54(48)49)34-60(89)58(32-47-18-22-53(87)23-19-47)82-67(95)52(39-100-99-38-51)36-61(90)57(31-46-11-4-3-5-12-46)80-63(92)16-10-17-64(93)84-71-42-76-27-25-74-40-70(73,78-29-30-79-71)41-75-26-28-77-43-71/h3-7,11-14,18-19,21-23,44-45,50-52,55-58,65,74-79,85-87H,8-10,15-17,20,24-43,72-73H2,1-2H3,(H,80,92)(H,81,94)(H,82,95)(H,83,96)(H,84,93)(H,97,98)/t44?,45?,50-,51-,52-,55-,56-,57+,58-,65-,70?,71?/m0/s1
• InChIKey: HKRMIZOABRRZRF-CMMSYMODSA-N
• XLogP: 0.02
• TPSA: 435.99 Ų
• H-Bond Donors: 17
• H-Bond Acceptors: 23
• Rotatable Bonds: 25
• Heavy Atoms: 100
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1426.82
LogP ≤ 5	0.02
H-Bond Donors ≤ 5	17
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-4-[(4R,7S,10S,13S,16S,19R)-13-(4-aminobutyl)-4-[(3R)-3-[[5-[(8-amino-3,6,10,13,15,18-hexazabicyclo[6.6.4]octadecan-1-yl)amino]-5-oxopentanoyl]amino]-2-oxo-4-phenylbutyl]-16-(1-hydroxyethyl)-7-[(4-hydroxyphenyl)methyl]-10-(3H-inden-1-ylmethyl)-5,8,11,14,17-pentaoxo-1,2-dithia-6,12,15-triazacycloicos-19-yl]-2-(1-hydroxyethyl)-4-oxobutanoic acid?

The IUPAC name of (2S)-4-[(4R,7S,10S,13S,16S,19R)-13-(4-aminobutyl)-4-[(3R)-3-[[5-[(8-amino-3,6,10,13,15,18-hexazabicyclo[6.6.4]octadecan-1-yl)amino]-5-oxopentanoyl]amino]-2-oxo-4-phenylbutyl]-16-(1-hydroxyethyl)-7-[(4-hydroxyphenyl)methyl]-10-(3H-inden-1-ylmethyl)-5,8,11,14,17-pentaoxo-1,2-dithia-6,12,15-triazacycloicos-19-yl]-2-(1-hydroxyethyl)-4-oxobutanoic acid (CID 158346237) is (2S)-4-[(4R,7S,10S,13S,16S,19R)-13-(4-aminobutyl)-4-[(3R)-3-[[5-[(8-amino-3,6,10,13,15,18-hexazabicyclo[6.6.4]octadecan-1-yl)amino]-5-oxopentanoyl]amino]-2-oxo-4-phenylbutyl]-16-(1-hydroxyethyl)-7-[(4-hydroxyphenyl)methyl]-10-(3H-inden-1-ylmethyl)-5,8,11,14,17-pentaoxo-1,2-dithia-6,12,15-triazacycloicos-19-yl]-2-(1-hydroxyethyl)-4-oxobutanoic acid.

What is the SMILES notation for (2S)-4-[(4R,7S,10S,13S,16S,19R)-13-(4-aminobutyl)-4-[(3R)-3-[[5-[(8-amino-3,6,10,13,15,18-hexazabicyclo[6.6.4]octadecan-1-yl)amino]-5-oxopentanoyl]amino]-2-oxo-4-phenylbutyl]-16-(1-hydroxyethyl)-7-[(4-hydroxyphenyl)methyl]-10-(3H-inden-1-ylmethyl)-5,8,11,14,17-pentaoxo-1,2-dithia-6,12,15-triazacycloicos-19-yl]-2-(1-hydroxyethyl)-4-oxobutanoic acid?

The canonical SMILES for (2S)-4-[(4R,7S,10S,13S,16S,19R)-13-(4-aminobutyl)-4-[(3R)-3-[[5-[(8-amino-3,6,10,13,15,18-hexazabicyclo[6.6.4]octadecan-1-yl)amino]-5-oxopentanoyl]amino]-2-oxo-4-phenylbutyl]-16-(1-hydroxyethyl)-7-[(4-hydroxyphenyl)methyl]-10-(3H-inden-1-ylmethyl)-5,8,11,14,17-pentaoxo-1,2-dithia-6,12,15-triazacycloicos-19-yl]-2-(1-hydroxyethyl)-4-oxobutanoic acid is CC(O)[C@H](CC(=O)[C@@H]1CSSC[C@H](CC(=O)[C@@H](Cc2ccccc2)NC(=O)CCCC(=O)NC23CNCCNCC(N)(CNCCNC2)NCCN3)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)C[C@H](CC2=CCc3ccccc32)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C(C)O)C(=O)C1)C(=O)O.

What is the InChIKey of (2S)-4-[(4R,7S,10S,13S,16S,19R)-13-(4-aminobutyl)-4-[(3R)-3-[[5-[(8-amino-3,6,10,13,15,18-hexazabicyclo[6.6.4]octadecan-1-yl)amino]-5-oxopentanoyl]amino]-2-oxo-4-phenylbutyl]-16-(1-hydroxyethyl)-7-[(4-hydroxyphenyl)methyl]-10-(3H-inden-1-ylmethyl)-5,8,11,14,17-pentaoxo-1,2-dithia-6,12,15-triazacycloicos-19-yl]-2-(1-hydroxyethyl)-4-oxobutanoic acid?

The InChIKey is HKRMIZOABRRZRF-CMMSYMODSA-N. The full InChI is InChI=1S/C71H103N13O14S2/c1-44(85)55(69(97)98)37-59(88)51-35-62(91)65(45(2)86)83-68(96)56(15-8-9-24-72)81-66(94)50(33-49-21-20-48-13-6-7-14-54(48)49)34-60(89)58(32-47-18-22-53(87)23-19-47)82-67(95)52(39-100-99-38-51)36-61(90)57(31-46-11-4-3-5-12-46)80-63(92)16-10-17-64(93)84-71-42-76-27-25-74-40-70(73,78-29-30-79-71)41-75-26-28-77-43-71/h3-7,11-14,18-19,21-23,44-45,50-52,55-58,65,74-79,85-87H,8-10,15-17,20,24-43,72-73H2,1-2H3,(H,80,92)(H,81,94)(H,82,95)(H,83,96)(H,84,93)(H,97,98)/t44?,45?,50-,51-,52-,55-,56-,57+,58-,65-,70?,71?/m0/s1.

What are the key properties of (2S)-4-[(4R,7S,10S,13S,16S,19R)-13-(4-aminobutyl)-4-[(3R)-3-[[5-[(8-amino-3,6,10,13,15,18-hexazabicyclo[6.6.4]octadecan-1-yl)amino]-5-oxopentanoyl]amino]-2-oxo-4-phenylbutyl]-16-(1-hydroxyethyl)-7-[(4-hydroxyphenyl)methyl]-10-(3H-inden-1-ylmethyl)-5,8,11,14,17-pentaoxo-1,2-dithia-6,12,15-triazacycloicos-19-yl]-2-(1-hydroxyethyl)-4-oxobutanoic acid?

(2S)-4-[(4R,7S,10S,13S,16S,19R)-13-(4-aminobutyl)-4-[(3R)-3-[[5-[(8-amino-3,6,10,13,15,18-hexazabicyclo[6.6.4]octadecan-1-yl)amino]-5-oxopentanoyl]amino]-2-oxo-4-phenylbutyl]-16-(1-hydroxyethyl)-7-[(4-hydroxyphenyl)methyl]-10-(3H-inden-1-ylmethyl)-5,8,11,14,17-pentaoxo-1,2-dithia-6,12,15-triazacycloicos-19-yl]-2-(1-hydroxyethyl)-4-oxobutanoic acid has a molecular weight of 1426.82 g/mol, XLogP of 0.02, 25 rotatable bonds, 17 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-4-[(4R,7S,10S,13S,16S,19R)-13-(4-aminobutyl)-4-[(3R)-3-[[5-[(8-amino-3,6,10,13,15,18-hexazabicyclo[6.6.4]octadecan-1-yl)amino]-5-oxopentanoyl]amino]-2-oxo-4-phenylbutyl]-16-(1-hydroxyethyl)-7-[(4-hydroxyphenyl)methyl]-10-(3H-inden-1-ylmethyl)-5,8,11,14,17-pentaoxo-1,2-dithia-6,12,15-triazacycloicos-19-yl]-2-(1-hydroxyethyl)-4-oxobutanoic acid is sourced from PubChem (CID 158346237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).