(2S)-5-[2-[2-[5-[2-[2-[[(5S)-7-[[(2R,5S)-1,10-diamino-2-[(4-hydroxyphenyl)methyl]-10-imino-1,4-dioxodecan-5-yl]-methylamino]-5-(methylamino)-6-oxoheptyl]amino]-2-oxoethoxy]ethoxy]-2-oxopentoxy]ethoxy]ethylamino]-5-oxo-2-(16-sulfohexadecanoylamino)pentanoic acid

C60H104N8O17S — CID 158144499

About (2S)-5-[2-[2-[5-[2-[2-[[(5S)-7-[[(2R,5S)-1,10-diamino-2-[(4-hydroxyphenyl)methyl]-10-imino-1,4-dioxodecan-5-yl]-methylamino]-5-(methylamino)-6-oxoheptyl]amino]-2-oxoethoxy]ethoxy]-2-oxopentoxy]ethoxy]ethylamino]-5-oxo-2-(16-sulfohexadecanoylamino)pentanoic acid

(2S)-5-[2-[2-[5-[2-[2-[[(5S)-7-[[(2R,5S)-1,10-diamino-2-[(4-hydroxyphenyl)methyl]-10-imino-1,4-dioxodecan-5-yl]-methylamino]-5-(methylamino)-6-oxoheptyl]amino]-2-oxoethoxy]ethoxy]-2-oxopentoxy]ethoxy]ethylamino]-5-oxo-2-(16-sulfohexadecanoylamino)pentanoic acid (PubChem CID 158144499) has the molecular formula C60H104N8O17S and a molecular weight of 1241.60 g/mol. Its IUPAC name is (2S)-5-[2-[2-[5-[2-[2-[[(5S)-7-[[(2R,5S)-1,10-diamino-2-[(4-hydroxyphenyl)methyl]-10-imino-1,4-dioxodecan-5-yl]-methylamino]-5-(methylamino)-6-oxoheptyl]amino]-2-oxoethoxy]ethoxy]-2-oxopentoxy]ethoxy]ethylamino]-5-oxo-2-(16-sulfohexadecanoylamino)pentanoic acid.

Molecular Properties

• Compound Name: (2S)-5-[2-[2-[5-[2-[2-[[(5S)-7-[[(2R,5S)-1,10-diamino-2-[(4-hydroxyphenyl)methyl]-10-imino-1,4-dioxodecan-5-yl]-methylamino]-5-(methylamino)-6-oxoheptyl]amino]-2-oxoethoxy]ethoxy]-2-oxopentoxy]ethoxy]ethylamino]-5-oxo-2-(16-sulfohexadecanoylamino)pentanoic acid
• PubChem CID: 158144499
• Molecular Formula: C60H104N8O17S
• Molecular Weight: 1241.60 g/mol
• Exact Mass: 1240.72
• IUPAC Name: (2S)-5-[2-[2-[5-[2-[2-[[(5S)-7-[[(2R,5S)-1,10-diamino-2-[(4-hydroxyphenyl)methyl]-10-imino-1,4-dioxodecan-5-yl]-methylamino]-5-(methylamino)-6-oxoheptyl]amino]-2-oxoethoxy]ethoxy]-2-oxopentoxy]ethoxy]ethylamino]-5-oxo-2-(16-sulfohexadecanoylamino)pentanoic acid
• SMILES: [H]/N=C(\N)CCCC[C@@H](C(=O)C[C@@H](Cc1ccc(O)cc1)C(N)=O)N(C)CC(=O)[C@H](CCCCNC(=O)COCCOCCCC(=O)COCCOCCNC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCCCCS(=O)(=O)O)C(=O)O)NC
• InChI: InChI=1S/C60H104N8O17S/c1-64-50(54(72)43-68(2)52(23-15-16-24-55(61)62)53(71)42-47(59(63)76)41-46-26-28-48(69)29-27-46)22-17-18-32-65-58(75)45-85-39-36-82-34-20-21-49(70)44-84-38-37-83-35-33-66-56(73)31-30-51(60(77)78)67-57(74)25-14-12-10-8-6-4-3-5-7-9-11-13-19-40-86(79,80)81/h26-29,47,50-52,64,69H,3-25,30-45H2,1-2H3,(H3,61,62)(H2,63,76)(H,65,75)(H,66,73)(H,67,74)(H,77,78)(H,79,80,81)/t47-,50+,51+,52+/m1/s1
• InChIKey: FUIUEHCFQIAOEG-RRGULKBTSA-N
• XLogP: 4.47
• TPSA: 395.56 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 18
• Rotatable Bonds: 59
• Heavy Atoms: 86
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1241.60
LogP ≤ 5	4.47
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-5-[2-[2-[5-[2-[2-[[(5S)-7-[[(2R,5S)-1,10-diamino-2-[(4-hydroxyphenyl)methyl]-10-imino-1,4-dioxodecan-5-yl]-methylamino]-5-(methylamino)-6-oxoheptyl]amino]-2-oxoethoxy]ethoxy]-2-oxopentoxy]ethoxy]ethylamino]-5-oxo-2-(16-sulfohexadecanoylamino)pentanoic acid?

The IUPAC name of (2S)-5-[2-[2-[5-[2-[2-[[(5S)-7-[[(2R,5S)-1,10-diamino-2-[(4-hydroxyphenyl)methyl]-10-imino-1,4-dioxodecan-5-yl]-methylamino]-5-(methylamino)-6-oxoheptyl]amino]-2-oxoethoxy]ethoxy]-2-oxopentoxy]ethoxy]ethylamino]-5-oxo-2-(16-sulfohexadecanoylamino)pentanoic acid (CID 158144499) is (2S)-5-[2-[2-[5-[2-[2-[[(5S)-7-[[(2R,5S)-1,10-diamino-2-[(4-hydroxyphenyl)methyl]-10-imino-1,4-dioxodecan-5-yl]-methylamino]-5-(methylamino)-6-oxoheptyl]amino]-2-oxoethoxy]ethoxy]-2-oxopentoxy]ethoxy]ethylamino]-5-oxo-2-(16-sulfohexadecanoylamino)pentanoic acid.

What is the SMILES notation for (2S)-5-[2-[2-[5-[2-[2-[[(5S)-7-[[(2R,5S)-1,10-diamino-2-[(4-hydroxyphenyl)methyl]-10-imino-1,4-dioxodecan-5-yl]-methylamino]-5-(methylamino)-6-oxoheptyl]amino]-2-oxoethoxy]ethoxy]-2-oxopentoxy]ethoxy]ethylamino]-5-oxo-2-(16-sulfohexadecanoylamino)pentanoic acid?

The canonical SMILES for (2S)-5-[2-[2-[5-[2-[2-[[(5S)-7-[[(2R,5S)-1,10-diamino-2-[(4-hydroxyphenyl)methyl]-10-imino-1,4-dioxodecan-5-yl]-methylamino]-5-(methylamino)-6-oxoheptyl]amino]-2-oxoethoxy]ethoxy]-2-oxopentoxy]ethoxy]ethylamino]-5-oxo-2-(16-sulfohexadecanoylamino)pentanoic acid is [H]/N=C(\N)CCCC[C@@H](C(=O)C[C@@H](Cc1ccc(O)cc1)C(N)=O)N(C)CC(=O)[C@H](CCCCNC(=O)COCCOCCCC(=O)COCCOCCNC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCCCCS(=O)(=O)O)C(=O)O)NC.

What is the InChIKey of (2S)-5-[2-[2-[5-[2-[2-[[(5S)-7-[[(2R,5S)-1,10-diamino-2-[(4-hydroxyphenyl)methyl]-10-imino-1,4-dioxodecan-5-yl]-methylamino]-5-(methylamino)-6-oxoheptyl]amino]-2-oxoethoxy]ethoxy]-2-oxopentoxy]ethoxy]ethylamino]-5-oxo-2-(16-sulfohexadecanoylamino)pentanoic acid?

The InChIKey is FUIUEHCFQIAOEG-RRGULKBTSA-N. The full InChI is InChI=1S/C60H104N8O17S/c1-64-50(54(72)43-68(2)52(23-15-16-24-55(61)62)53(71)42-47(59(63)76)41-46-26-28-48(69)29-27-46)22-17-18-32-65-58(75)45-85-39-36-82-34-20-21-49(70)44-84-38-37-83-35-33-66-56(73)31-30-51(60(77)78)67-57(74)25-14-12-10-8-6-4-3-5-7-9-11-13-19-40-86(79,80)81/h26-29,47,50-52,64,69H,3-25,30-45H2,1-2H3,(H3,61,62)(H2,63,76)(H,65,75)(H,66,73)(H,67,74)(H,77,78)(H,79,80,81)/t47-,50+,51+,52+/m1/s1.

What are the key properties of (2S)-5-[2-[2-[5-[2-[2-[[(5S)-7-[[(2R,5S)-1,10-diamino-2-[(4-hydroxyphenyl)methyl]-10-imino-1,4-dioxodecan-5-yl]-methylamino]-5-(methylamino)-6-oxoheptyl]amino]-2-oxoethoxy]ethoxy]-2-oxopentoxy]ethoxy]ethylamino]-5-oxo-2-(16-sulfohexadecanoylamino)pentanoic acid?

(2S)-5-[2-[2-[5-[2-[2-[[(5S)-7-[[(2R,5S)-1,10-diamino-2-[(4-hydroxyphenyl)methyl]-10-imino-1,4-dioxodecan-5-yl]-methylamino]-5-(methylamino)-6-oxoheptyl]amino]-2-oxoethoxy]ethoxy]-2-oxopentoxy]ethoxy]ethylamino]-5-oxo-2-(16-sulfohexadecanoylamino)pentanoic acid has a molecular weight of 1241.60 g/mol, XLogP of 4.47, 59 rotatable bonds, 10 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-5-[2-[2-[5-[2-[2-[[(5S)-7-[[(2R,5S)-1,10-diamino-2-[(4-hydroxyphenyl)methyl]-10-imino-1,4-dioxodecan-5-yl]-methylamino]-5-(methylamino)-6-oxoheptyl]amino]-2-oxoethoxy]ethoxy]-2-oxopentoxy]ethoxy]ethylamino]-5-oxo-2-(16-sulfohexadecanoylamino)pentanoic acid is sourced from PubChem (CID 158144499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).