(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2R,3R,4R)-6-[[(2R)-2,12-dihydroxy-2-(2-hydroxyacetyl)-7-methoxy-6,11-dioxo-3,4-dihydro-1H-tetracen-5-yl]oxy]-3-hydroxy-2-methyloxan-4-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]pentanediamide

C61H79N9O24 — CID 10235772

About (2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2R,3R,4R)-6-[[(2R)-2,12-dihydroxy-2-(2-hydroxyacetyl)-7-methoxy-6,11-dioxo-3,4-dihydro-1H-tetracen-5-yl]oxy]-3-hydroxy-2-methyloxan-4-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]pentanediamide

(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2R,3R,4R)-6-[[(2R)-2,12-dihydroxy-2-(2-hydroxyacetyl)-7-methoxy-6,11-dioxo-3,4-dihydro-1H-tetracen-5-yl]oxy]-3-hydroxy-2-methyloxan-4-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]pentanediamide (PubChem CID 10235772) has the molecular formula C61H79N9O24 and a molecular weight of 1322.34 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2R,3R,4R)-6-[[(2R)-2,12-dihydroxy-2-(2-hydroxyacetyl)-7-methoxy-6,11-dioxo-3,4-dihydro-1H-tetracen-5-yl]oxy]-3-hydroxy-2-methyloxan-4-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]pentanediamide.

Molecular Properties

• Compound Name: (2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2R,3R,4R)-6-[[(2R)-2,12-dihydroxy-2-(2-hydroxyacetyl)-7-methoxy-6,11-dioxo-3,4-dihydro-1H-tetracen-5-yl]oxy]-3-hydroxy-2-methyloxan-4-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]pentanediamide
• PubChem CID: 10235772
• Molecular Formula: C61H79N9O24
• Molecular Weight: 1322.34 g/mol
• Exact Mass: 1321.52
• IUPAC Name: (2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2R,3R,4R)-6-[[(2R)-2,12-dihydroxy-2-(2-hydroxyacetyl)-7-methoxy-6,11-dioxo-3,4-dihydro-1H-tetracen-5-yl]oxy]-3-hydroxy-2-methyloxan-4-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]pentanediamide
• SMILES: COc1cccc2c1C(=O)c1c(OC3C[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc4ccc(O)cc4)NC(=O)[C@H](CO)NC(C)=O)[C@@H](O)[C@@H](C)O3)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)CC3
• InChI: InChI=1S/C61H79N9O24/c1-26(2)17-36(55(85)65-35-19-45(93-27(3)49(35)80)94-53-31-15-16-61(91,43(78)25-75)20-33(31)51(82)47-48(53)52(83)46-32(50(47)81)7-6-8-42(46)92-5)66-58(88)39(22-72)69-60(90)41(24-74)70-59(89)40(23-73)68-54(84)34(13-14-44(62)79)64-56(86)37(18-29-9-11-30(77)12-10-29)67-57(87)38(21-71)63-28(4)76/h6-12,26-27,34-41,45,49,71-75,77,80,82,91H,13-25H2,1-5H3,(H2,62,79)(H,63,76)(H,64,86)(H,65,85)(H,66,88)(H,67,87)(H,68,84)(H,69,90)(H,70,89)/t27-,34+,35-,36+,37+,38+,39+,40+,41+,45?,49+,61-/m1/s1
• InChIKey: LFHZNWDUVUKLJB-FWANPFJKSA-N
• XLogP: -6.04
• TPSA: 536.86 Ų
• H-Bond Donors: 18
• H-Bond Acceptors: 24
• Rotatable Bonds: 31
• Heavy Atoms: 94
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1322.34
LogP ≤ 5	-6.04
H-Bond Donors ≤ 5	18
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2R,3R,4R)-6-[[(2R)-2,12-dihydroxy-2-(2-hydroxyacetyl)-7-methoxy-6,11-dioxo-3,4-dihydro-1H-tetracen-5-yl]oxy]-3-hydroxy-2-methyloxan-4-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]pentanediamide?

The IUPAC name of (2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2R,3R,4R)-6-[[(2R)-2,12-dihydroxy-2-(2-hydroxyacetyl)-7-methoxy-6,11-dioxo-3,4-dihydro-1H-tetracen-5-yl]oxy]-3-hydroxy-2-methyloxan-4-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]pentanediamide (CID 10235772) is (2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2R,3R,4R)-6-[[(2R)-2,12-dihydroxy-2-(2-hydroxyacetyl)-7-methoxy-6,11-dioxo-3,4-dihydro-1H-tetracen-5-yl]oxy]-3-hydroxy-2-methyloxan-4-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]pentanediamide.

What is the SMILES notation for (2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2R,3R,4R)-6-[[(2R)-2,12-dihydroxy-2-(2-hydroxyacetyl)-7-methoxy-6,11-dioxo-3,4-dihydro-1H-tetracen-5-yl]oxy]-3-hydroxy-2-methyloxan-4-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]pentanediamide?

The canonical SMILES for (2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2R,3R,4R)-6-[[(2R)-2,12-dihydroxy-2-(2-hydroxyacetyl)-7-methoxy-6,11-dioxo-3,4-dihydro-1H-tetracen-5-yl]oxy]-3-hydroxy-2-methyloxan-4-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]pentanediamide is COc1cccc2c1C(=O)c1c(OC3C[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc4ccc(O)cc4)NC(=O)[C@H](CO)NC(C)=O)[C@@H](O)[C@@H](C)O3)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)CC3.

What is the InChIKey of (2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2R,3R,4R)-6-[[(2R)-2,12-dihydroxy-2-(2-hydroxyacetyl)-7-methoxy-6,11-dioxo-3,4-dihydro-1H-tetracen-5-yl]oxy]-3-hydroxy-2-methyloxan-4-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]pentanediamide?

The InChIKey is LFHZNWDUVUKLJB-FWANPFJKSA-N. The full InChI is InChI=1S/C61H79N9O24/c1-26(2)17-36(55(85)65-35-19-45(93-27(3)49(35)80)94-53-31-15-16-61(91,43(78)25-75)20-33(31)51(82)47-48(53)52(83)46-32(50(47)81)7-6-8-42(46)92-5)66-58(88)39(22-72)69-60(90)41(24-74)70-59(89)40(23-73)68-54(84)34(13-14-44(62)79)64-56(86)37(18-29-9-11-30(77)12-10-29)67-57(87)38(21-71)63-28(4)76/h6-12,26-27,34-41,45,49,71-75,77,80,82,91H,13-25H2,1-5H3,(H2,62,79)(H,63,76)(H,64,86)(H,65,85)(H,66,88)(H,67,87)(H,68,84)(H,69,90)(H,70,89)/t27-,34+,35-,36+,37+,38+,39+,40+,41+,45?,49+,61-/m1/s1.

What are the key properties of (2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2R,3R,4R)-6-[[(2R)-2,12-dihydroxy-2-(2-hydroxyacetyl)-7-methoxy-6,11-dioxo-3,4-dihydro-1H-tetracen-5-yl]oxy]-3-hydroxy-2-methyloxan-4-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]pentanediamide?

(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2R,3R,4R)-6-[[(2R)-2,12-dihydroxy-2-(2-hydroxyacetyl)-7-methoxy-6,11-dioxo-3,4-dihydro-1H-tetracen-5-yl]oxy]-3-hydroxy-2-methyloxan-4-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]pentanediamide has a molecular weight of 1322.34 g/mol, XLogP of -6.04, 31 rotatable bonds, 18 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2R,3R,4R)-6-[[(2R)-2,12-dihydroxy-2-(2-hydroxyacetyl)-7-methoxy-6,11-dioxo-3,4-dihydro-1H-tetracen-5-yl]oxy]-3-hydroxy-2-methyloxan-4-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]pentanediamide is sourced from PubChem (CID 10235772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).