3-[(2S,5S,8S,11S,14S,17S,20S,23S,26S)-17,23-bis(4-aminobutyl)-26-[(1R)-1-hydroxyethyl]-11-(hydroxymethyl)-8-[(4-hydroxyphenyl)methyl]-5,20-bis(1H-indol-3-ylmethyl)-14-(2-methylsulfanylethyl)-3,6,9,12,15,18,21,24,27-nonaoxo-1,4,7,10,13,16,19,22,25-nonazacycloheptacos-2-yl]propylurea

C61H85N15O13S — CID 10374194

About 3-[(2S,5S,8S,11S,14S,17S,20S,23S,26S)-17,23-bis(4-aminobutyl)-26-[(1R)-1-hydroxyethyl]-11-(hydroxymethyl)-8-[(4-hydroxyphenyl)methyl]-5,20-bis(1H-indol-3-ylmethyl)-14-(2-methylsulfanylethyl)-3,6,9,12,15,18,21,24,27-nonaoxo-1,4,7,10,13,16,19,22,25-nonazacycloheptacos-2-yl]propylurea

3-[(2S,5S,8S,11S,14S,17S,20S,23S,26S)-17,23-bis(4-aminobutyl)-26-[(1R)-1-hydroxyethyl]-11-(hydroxymethyl)-8-[(4-hydroxyphenyl)methyl]-5,20-bis(1H-indol-3-ylmethyl)-14-(2-methylsulfanylethyl)-3,6,9,12,15,18,21,24,27-nonaoxo-1,4,7,10,13,16,19,22,25-nonazacycloheptacos-2-yl]propylurea (PubChem CID 10374194) has the molecular formula C61H85N15O13S and a molecular weight of 1268.51 g/mol. Its IUPAC name is 3-[(2S,5S,8S,11S,14S,17S,20S,23S,26S)-17,23-bis(4-aminobutyl)-26-[(1R)-1-hydroxyethyl]-11-(hydroxymethyl)-8-[(4-hydroxyphenyl)methyl]-5,20-bis(1H-indol-3-ylmethyl)-14-(2-methylsulfanylethyl)-3,6,9,12,15,18,21,24,27-nonaoxo-1,4,7,10,13,16,19,22,25-nonazacycloheptacos-2-yl]propylurea.

Molecular Properties

• Compound Name: 3-[(2S,5S,8S,11S,14S,17S,20S,23S,26S)-17,23-bis(4-aminobutyl)-26-[(1R)-1-hydroxyethyl]-11-(hydroxymethyl)-8-[(4-hydroxyphenyl)methyl]-5,20-bis(1H-indol-3-ylmethyl)-14-(2-methylsulfanylethyl)-3,6,9,12,15,18,21,24,27-nonaoxo-1,4,7,10,13,16,19,22,25-nonazacycloheptacos-2-yl]propylurea
• PubChem CID: 10374194
• Molecular Formula: C61H85N15O13S
• Molecular Weight: 1268.51 g/mol
• Exact Mass: 1267.62
• IUPAC Name: 3-[(2S,5S,8S,11S,14S,17S,20S,23S,26S)-17,23-bis(4-aminobutyl)-26-[(1R)-1-hydroxyethyl]-11-(hydroxymethyl)-8-[(4-hydroxyphenyl)methyl]-5,20-bis(1H-indol-3-ylmethyl)-14-(2-methylsulfanylethyl)-3,6,9,12,15,18,21,24,27-nonaoxo-1,4,7,10,13,16,19,22,25-nonazacycloheptacos-2-yl]propylurea
• SMILES: CSCC[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCCN)NC1=O
• InChI: InChI=1S/C61H85N15O13S/c1-34(78)51-60(88)71-45(18-11-26-65-61(64)89)53(81)74-49(30-37-32-67-42-15-6-4-13-40(37)42)58(86)72-47(28-35-19-21-38(79)22-20-35)56(84)75-50(33-77)59(87)70-46(23-27-90-2)54(82)68-43(16-7-9-24-62)52(80)73-48(29-36-31-66-41-14-5-3-12-39(36)41)57(85)69-44(55(83)76-51)17-8-10-25-63/h3-6,12-15,19-22,31-32,34,43-51,66-67,77-79H,7-11,16-18,23-30,33,62-63H2,1-2H3,(H,68,82)(H,69,85)(H,70,87)(H,71,88)(H,72,86)(H,73,80)(H,74,81)(H,75,84)(H,76,83)(H3,64,65,89)/t34-,43+,44+,45+,46+,47+,48+,49+,50+,51+/m1/s1
• InChIKey: AHXXMRRWXIVXFK-YEKGGECASA-N
• XLogP: -1.41
• TPSA: 461.33 Ų
• H-Bond Donors: 18
• H-Bond Acceptors: 16
• Rotatable Bonds: 23
• Heavy Atoms: 90
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1268.51
LogP ≤ 5	-1.41
H-Bond Donors ≤ 5	18
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[(2S,5S,8S,11S,14S,17S,20S,23S,26S)-17,23-bis(4-aminobutyl)-26-[(1R)-1-hydroxyethyl]-11-(hydroxymethyl)-8-[(4-hydroxyphenyl)methyl]-5,20-bis(1H-indol-3-ylmethyl)-14-(2-methylsulfanylethyl)-3,6,9,12,15,18,21,24,27-nonaoxo-1,4,7,10,13,16,19,22,25-nonazacycloheptacos-2-yl]propylurea?

The IUPAC name of 3-[(2S,5S,8S,11S,14S,17S,20S,23S,26S)-17,23-bis(4-aminobutyl)-26-[(1R)-1-hydroxyethyl]-11-(hydroxymethyl)-8-[(4-hydroxyphenyl)methyl]-5,20-bis(1H-indol-3-ylmethyl)-14-(2-methylsulfanylethyl)-3,6,9,12,15,18,21,24,27-nonaoxo-1,4,7,10,13,16,19,22,25-nonazacycloheptacos-2-yl]propylurea (CID 10374194) is 3-[(2S,5S,8S,11S,14S,17S,20S,23S,26S)-17,23-bis(4-aminobutyl)-26-[(1R)-1-hydroxyethyl]-11-(hydroxymethyl)-8-[(4-hydroxyphenyl)methyl]-5,20-bis(1H-indol-3-ylmethyl)-14-(2-methylsulfanylethyl)-3,6,9,12,15,18,21,24,27-nonaoxo-1,4,7,10,13,16,19,22,25-nonazacycloheptacos-2-yl]propylurea.

What is the SMILES notation for 3-[(2S,5S,8S,11S,14S,17S,20S,23S,26S)-17,23-bis(4-aminobutyl)-26-[(1R)-1-hydroxyethyl]-11-(hydroxymethyl)-8-[(4-hydroxyphenyl)methyl]-5,20-bis(1H-indol-3-ylmethyl)-14-(2-methylsulfanylethyl)-3,6,9,12,15,18,21,24,27-nonaoxo-1,4,7,10,13,16,19,22,25-nonazacycloheptacos-2-yl]propylurea?

The canonical SMILES for 3-[(2S,5S,8S,11S,14S,17S,20S,23S,26S)-17,23-bis(4-aminobutyl)-26-[(1R)-1-hydroxyethyl]-11-(hydroxymethyl)-8-[(4-hydroxyphenyl)methyl]-5,20-bis(1H-indol-3-ylmethyl)-14-(2-methylsulfanylethyl)-3,6,9,12,15,18,21,24,27-nonaoxo-1,4,7,10,13,16,19,22,25-nonazacycloheptacos-2-yl]propylurea is CSCC[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCCN)NC1=O.

What is the InChIKey of 3-[(2S,5S,8S,11S,14S,17S,20S,23S,26S)-17,23-bis(4-aminobutyl)-26-[(1R)-1-hydroxyethyl]-11-(hydroxymethyl)-8-[(4-hydroxyphenyl)methyl]-5,20-bis(1H-indol-3-ylmethyl)-14-(2-methylsulfanylethyl)-3,6,9,12,15,18,21,24,27-nonaoxo-1,4,7,10,13,16,19,22,25-nonazacycloheptacos-2-yl]propylurea?

The InChIKey is AHXXMRRWXIVXFK-YEKGGECASA-N. The full InChI is InChI=1S/C61H85N15O13S/c1-34(78)51-60(88)71-45(18-11-26-65-61(64)89)53(81)74-49(30-37-32-67-42-15-6-4-13-40(37)42)58(86)72-47(28-35-19-21-38(79)22-20-35)56(84)75-50(33-77)59(87)70-46(23-27-90-2)54(82)68-43(16-7-9-24-62)52(80)73-48(29-36-31-66-41-14-5-3-12-39(36)41)57(85)69-44(55(83)76-51)17-8-10-25-63/h3-6,12-15,19-22,31-32,34,43-51,66-67,77-79H,7-11,16-18,23-30,33,62-63H2,1-2H3,(H,68,82)(H,69,85)(H,70,87)(H,71,88)(H,72,86)(H,73,80)(H,74,81)(H,75,84)(H,76,83)(H3,64,65,89)/t34-,43+,44+,45+,46+,47+,48+,49+,50+,51+/m1/s1.

What are the key properties of 3-[(2S,5S,8S,11S,14S,17S,20S,23S,26S)-17,23-bis(4-aminobutyl)-26-[(1R)-1-hydroxyethyl]-11-(hydroxymethyl)-8-[(4-hydroxyphenyl)methyl]-5,20-bis(1H-indol-3-ylmethyl)-14-(2-methylsulfanylethyl)-3,6,9,12,15,18,21,24,27-nonaoxo-1,4,7,10,13,16,19,22,25-nonazacycloheptacos-2-yl]propylurea?

3-[(2S,5S,8S,11S,14S,17S,20S,23S,26S)-17,23-bis(4-aminobutyl)-26-[(1R)-1-hydroxyethyl]-11-(hydroxymethyl)-8-[(4-hydroxyphenyl)methyl]-5,20-bis(1H-indol-3-ylmethyl)-14-(2-methylsulfanylethyl)-3,6,9,12,15,18,21,24,27-nonaoxo-1,4,7,10,13,16,19,22,25-nonazacycloheptacos-2-yl]propylurea has a molecular weight of 1268.51 g/mol, XLogP of -1.41, 23 rotatable bonds, 18 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(2S,5S,8S,11S,14S,17S,20S,23S,26S)-17,23-bis(4-aminobutyl)-26-[(1R)-1-hydroxyethyl]-11-(hydroxymethyl)-8-[(4-hydroxyphenyl)methyl]-5,20-bis(1H-indol-3-ylmethyl)-14-(2-methylsulfanylethyl)-3,6,9,12,15,18,21,24,27-nonaoxo-1,4,7,10,13,16,19,22,25-nonazacycloheptacos-2-yl]propylurea is sourced from PubChem (CID 10374194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).