(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-methyl-6-oxoheptyl]amino]-2-oxoethoxy]ethoxy]-2-oxopentoxy]ethoxy]ethylamino]-5-oxo-2-(16-sulfohexadecanoylamino)pentanoic acid

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-methyl-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-methyl-6-oxoheptyl]amino]-2-oxoethoxy]ethoxy]-2-oxopentoxy]ethoxy]ethylamino]-5-oxo-2-(16-sulfohexadecanoylamino)pentanoic acid (PubChem CID 149362909) has the molecular formula C60H103N7O17S and a molecular weight of 1226.58 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-methyl-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-methyl-6-oxoheptyl]amino]-2-oxoethoxy]ethoxy]-2-oxopentoxy]ethoxy]ethylamino]-5-oxo-2-(16-sulfohexadecanoylamino)pentanoic acid
PubChem CID	149362909
Molecular Formula	C60H103N7O17S
Molecular Weight	1226.58 g/mol
Exact Mass	1225.71
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-methyl-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](C)CCCCNC(=O)COCCOCCCC(=O)COCCOCCNC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCCCCS(=O)(=O)O)C(=O)O
InChI	InChI=1S/C60H103N7O17S/c1-46(54(71)43-67(2)52(23-15-16-24-55(61)62)53(70)42-48(59(63)75)41-47-26-28-49(68)29-27-47)21-17-18-32-64-58(74)45-84-39-36-81-34-20-22-50(69)44-83-38-37-82-35-33-65-56(72)31-30-51(60(76)77)66-57(73)25-14-12-10-8-6-4-3-5-7-9-11-13-19-40-85(78,79)80/h26-29,46,48,51-52,68H,3-25,30-45H2,1-2H3,(H3,61,62)(H2,63,75)(H,64,74)(H,65,72)(H,66,73)(H,76,77)(H,78,79,80)/t46-,48+,51-,52-/m0/s1
InChIKey	YIGKTBCZUPGEMP-VJKFOSAHSA-N
XLogP	5.51
TPSA	383.53 Å²
H-Bond Donors	9
H-Bond Acceptors	17
Rotatable Bonds	58
Heavy Atoms	85
Complexity	—

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1226.58
LogP ≤ 5	5.51
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	17

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'}

Related Compounds

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-methyl-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-methyl-6-oxoheptyl]amino]-2-oxoethoxy]ethoxy]-2-oxopentoxy]ethoxy]ethylamino]-5-oxo-2-(16-sulfohexadecanoylamino)pentanoic acid (CID 149362909) 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-methyl-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-methyl-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-methyl-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](C)CCCCNC(=O)COCCOCCCC(=O)COCCOCCNC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCCCCS(=O)(=O)O)C(=O)O.

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-methyl-6-oxoheptyl]amino]-2-oxoethoxy]ethoxy]-2-oxopentoxy]ethoxy]ethylamino]-5-oxo-2-(16-sulfohexadecanoylamino)pentanoic acid?

The InChIKey is YIGKTBCZUPGEMP-VJKFOSAHSA-N. The full InChI is InChI=1S/C60H103N7O17S/c1-46(54(71)43-67(2)52(23-15-16-24-55(61)62)53(70)42-48(59(63)75)41-47-26-28-49(68)29-27-47)21-17-18-32-64-58(74)45-84-39-36-81-34-20-22-50(69)44-83-38-37-82-35-33-65-56(72)31-30-51(60(76)77)66-57(73)25-14-12-10-8-6-4-3-5-7-9-11-13-19-40-85(78,79)80/h26-29,46,48,51-52,68H,3-25,30-45H2,1-2H3,(H3,61,62)(H2,63,75)(H,64,74)(H,65,72)(H,66,73)(H,76,77)(H,78,79,80)/t46-,48+,51-,52-/m0/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-methyl-6-oxoheptyl]amino]-2-oxoethoxy]ethoxy]-2-oxopentoxy]ethoxy]ethylamino]-5-oxo-2-(16-sulfohexadecanoylamino)pentanoic acid?

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-methyl-6-oxoheptyl]amino]-2-oxoethoxy]ethoxy]-2-oxopentoxy]ethoxy]ethylamino]-5-oxo-2-(16-sulfohexadecanoylamino)pentanoic acid is sourced from PubChem (CID 149362909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).