5-[(2S)-2-[[(2S)-1-[[(2S)-1-[[(1S)-2-[[(2S)-5-amino-1-[[(2S)-3-hydroxy-1-[[(2S)-1-[[(2S,3S,4S,6R)-3-hydroxy-2-methyl-6-[[(1R,3S)-3,5,12-trihydroxy-3-(2-hydroxyacetyl)-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]oxan-4-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-1-cyclohexyl-2-oxoethyl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamoyl]-4-hydroxypyrrolidin-1-yl]-5-oxopentanoic acid

C65H89N9O25 — CID 154730625

About 5-[(2S)-2-[[(2S)-1-[[(2S)-1-[[(1S)-2-[[(2S)-5-amino-1-[[(2S)-3-hydroxy-1-[[(2S)-1-[[(2S,3S,4S,6R)-3-hydroxy-2-methyl-6-[[(1R,3S)-3,5,12-trihydroxy-3-(2-hydroxyacetyl)-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]oxan-4-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-1-cyclohexyl-2-oxoethyl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamoyl]-4-hydroxypyrrolidin-1-yl]-5-oxopentanoic acid

5-[(2S)-2-[[(2S)-1-[[(2S)-1-[[(1S)-2-[[(2S)-5-amino-1-[[(2S)-3-hydroxy-1-[[(2S)-1-[[(2S,3S,4S,6R)-3-hydroxy-2-methyl-6-[[(1R,3S)-3,5,12-trihydroxy-3-(2-hydroxyacetyl)-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]oxan-4-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-1-cyclohexyl-2-oxoethyl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamoyl]-4-hydroxypyrrolidin-1-yl]-5-oxopentanoic acid (PubChem CID 154730625) has the molecular formula C65H89N9O25 and a molecular weight of 1396.46 g/mol. Its IUPAC name is 5-[(2S)-2-[[(2S)-1-[[(2S)-1-[[(1S)-2-[[(2S)-5-amino-1-[[(2S)-3-hydroxy-1-[[(2S)-1-[[(2S,3S,4S,6R)-3-hydroxy-2-methyl-6-[[(1R,3S)-3,5,12-trihydroxy-3-(2-hydroxyacetyl)-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]oxan-4-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-1-cyclohexyl-2-oxoethyl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamoyl]-4-hydroxypyrrolidin-1-yl]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: 5-[(2S)-2-[[(2S)-1-[[(2S)-1-[[(1S)-2-[[(2S)-5-amino-1-[[(2S)-3-hydroxy-1-[[(2S)-1-[[(2S,3S,4S,6R)-3-hydroxy-2-methyl-6-[[(1R,3S)-3,5,12-trihydroxy-3-(2-hydroxyacetyl)-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]oxan-4-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-1-cyclohexyl-2-oxoethyl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamoyl]-4-hydroxypyrrolidin-1-yl]-5-oxopentanoic acid
• PubChem CID: 154730625
• Molecular Formula: C65H89N9O25
• Molecular Weight: 1396.46 g/mol
• Exact Mass: 1395.60
• IUPAC Name: 5-[(2S)-2-[[(2S)-1-[[(2S)-1-[[(1S)-2-[[(2S)-5-amino-1-[[(2S)-3-hydroxy-1-[[(2S)-1-[[(2S,3S,4S,6R)-3-hydroxy-2-methyl-6-[[(1R,3S)-3,5,12-trihydroxy-3-(2-hydroxyacetyl)-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]oxan-4-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-1-cyclohexyl-2-oxoethyl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamoyl]-4-hydroxypyrrolidin-1-yl]-5-oxopentanoic acid
• SMILES: COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)C[C@H]3O[C@H]1C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@@H]2CC(O)CN2C(=O)CCCC(=O)O)C2CCCCC2)[C@H](O)[C@H](C)O1
• InChI: InChI=1S/C65H89N9O25/c1-28(2)19-37(60(91)69-36-21-47(98-30(4)53(36)84)99-42-23-65(96,43(79)27-77)22-34-49(42)57(88)51-50(55(34)86)54(85)33-13-9-14-41(97-5)48(33)56(51)87)70-61(92)38(25-75)72-59(90)35(17-18-44(66)80)68-64(95)52(31-11-7-6-8-12-31)73-62(93)39(26-76)71-58(89)29(3)67-63(94)40-20-32(78)24-74(40)45(81)15-10-16-46(82)83/h9,13-14,28-32,35-40,42,47,52-53,75-78,84,86,88,96H,6-8,10-12,15-27H2,1-5H3,(H2,66,80)(H,67,94)(H,68,95)(H,69,91)(H,70,92)(H,71,89)(H,72,90)(H,73,93)(H,82,83)/t29-,30-,32?,35-,36-,37-,38-,39-,40-,42+,47-,52-,53+,65-/m0/s1
• InChIKey: CZXGBIFEWYVYJY-BBOLZPAQSA-N
• XLogP: -3.82
• TPSA: 545.14 Ų
• H-Bond Donors: 17
• H-Bond Acceptors: 24
• Rotatable Bonds: 31
• Heavy Atoms: 99
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1396.46
LogP ≤ 5	-3.82
H-Bond Donors ≤ 5	17
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[(2S)-2-[[(2S)-1-[[(2S)-1-[[(1S)-2-[[(2S)-5-amino-1-[[(2S)-3-hydroxy-1-[[(2S)-1-[[(2S,3S,4S,6R)-3-hydroxy-2-methyl-6-[[(1R,3S)-3,5,12-trihydroxy-3-(2-hydroxyacetyl)-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]oxan-4-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-1-cyclohexyl-2-oxoethyl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamoyl]-4-hydroxypyrrolidin-1-yl]-5-oxopentanoic acid?

The IUPAC name of 5-[(2S)-2-[[(2S)-1-[[(2S)-1-[[(1S)-2-[[(2S)-5-amino-1-[[(2S)-3-hydroxy-1-[[(2S)-1-[[(2S,3S,4S,6R)-3-hydroxy-2-methyl-6-[[(1R,3S)-3,5,12-trihydroxy-3-(2-hydroxyacetyl)-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]oxan-4-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-1-cyclohexyl-2-oxoethyl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamoyl]-4-hydroxypyrrolidin-1-yl]-5-oxopentanoic acid (CID 154730625) is 5-[(2S)-2-[[(2S)-1-[[(2S)-1-[[(1S)-2-[[(2S)-5-amino-1-[[(2S)-3-hydroxy-1-[[(2S)-1-[[(2S,3S,4S,6R)-3-hydroxy-2-methyl-6-[[(1R,3S)-3,5,12-trihydroxy-3-(2-hydroxyacetyl)-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]oxan-4-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-1-cyclohexyl-2-oxoethyl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamoyl]-4-hydroxypyrrolidin-1-yl]-5-oxopentanoic acid.

What is the SMILES notation for 5-[(2S)-2-[[(2S)-1-[[(2S)-1-[[(1S)-2-[[(2S)-5-amino-1-[[(2S)-3-hydroxy-1-[[(2S)-1-[[(2S,3S,4S,6R)-3-hydroxy-2-methyl-6-[[(1R,3S)-3,5,12-trihydroxy-3-(2-hydroxyacetyl)-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]oxan-4-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-1-cyclohexyl-2-oxoethyl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamoyl]-4-hydroxypyrrolidin-1-yl]-5-oxopentanoic acid?

The canonical SMILES for 5-[(2S)-2-[[(2S)-1-[[(2S)-1-[[(1S)-2-[[(2S)-5-amino-1-[[(2S)-3-hydroxy-1-[[(2S)-1-[[(2S,3S,4S,6R)-3-hydroxy-2-methyl-6-[[(1R,3S)-3,5,12-trihydroxy-3-(2-hydroxyacetyl)-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]oxan-4-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-1-cyclohexyl-2-oxoethyl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamoyl]-4-hydroxypyrrolidin-1-yl]-5-oxopentanoic acid is COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)C[C@H]3O[C@H]1C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@@H]2CC(O)CN2C(=O)CCCC(=O)O)C2CCCCC2)[C@H](O)[C@H](C)O1.

What is the InChIKey of 5-[(2S)-2-[[(2S)-1-[[(2S)-1-[[(1S)-2-[[(2S)-5-amino-1-[[(2S)-3-hydroxy-1-[[(2S)-1-[[(2S,3S,4S,6R)-3-hydroxy-2-methyl-6-[[(1R,3S)-3,5,12-trihydroxy-3-(2-hydroxyacetyl)-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]oxan-4-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-1-cyclohexyl-2-oxoethyl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamoyl]-4-hydroxypyrrolidin-1-yl]-5-oxopentanoic acid?

The InChIKey is CZXGBIFEWYVYJY-BBOLZPAQSA-N. The full InChI is InChI=1S/C65H89N9O25/c1-28(2)19-37(60(91)69-36-21-47(98-30(4)53(36)84)99-42-23-65(96,43(79)27-77)22-34-49(42)57(88)51-50(55(34)86)54(85)33-13-9-14-41(97-5)48(33)56(51)87)70-61(92)38(25-75)72-59(90)35(17-18-44(66)80)68-64(95)52(31-11-7-6-8-12-31)73-62(93)39(26-76)71-58(89)29(3)67-63(94)40-20-32(78)24-74(40)45(81)15-10-16-46(82)83/h9,13-14,28-32,35-40,42,47,52-53,75-78,84,86,88,96H,6-8,10-12,15-27H2,1-5H3,(H2,66,80)(H,67,94)(H,68,95)(H,69,91)(H,70,92)(H,71,89)(H,72,90)(H,73,93)(H,82,83)/t29-,30-,32?,35-,36-,37-,38-,39-,40-,42+,47-,52-,53+,65-/m0/s1.

What are the key properties of 5-[(2S)-2-[[(2S)-1-[[(2S)-1-[[(1S)-2-[[(2S)-5-amino-1-[[(2S)-3-hydroxy-1-[[(2S)-1-[[(2S,3S,4S,6R)-3-hydroxy-2-methyl-6-[[(1R,3S)-3,5,12-trihydroxy-3-(2-hydroxyacetyl)-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]oxan-4-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-1-cyclohexyl-2-oxoethyl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamoyl]-4-hydroxypyrrolidin-1-yl]-5-oxopentanoic acid?

5-[(2S)-2-[[(2S)-1-[[(2S)-1-[[(1S)-2-[[(2S)-5-amino-1-[[(2S)-3-hydroxy-1-[[(2S)-1-[[(2S,3S,4S,6R)-3-hydroxy-2-methyl-6-[[(1R,3S)-3,5,12-trihydroxy-3-(2-hydroxyacetyl)-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]oxan-4-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-1-cyclohexyl-2-oxoethyl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamoyl]-4-hydroxypyrrolidin-1-yl]-5-oxopentanoic acid has a molecular weight of 1396.46 g/mol, XLogP of -3.82, 31 rotatable bonds, 17 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(2S)-2-[[(2S)-1-[[(2S)-1-[[(1S)-2-[[(2S)-5-amino-1-[[(2S)-3-hydroxy-1-[[(2S)-1-[[(2S,3S,4S,6R)-3-hydroxy-2-methyl-6-[[(1R,3S)-3,5,12-trihydroxy-3-(2-hydroxyacetyl)-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]oxan-4-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-1-cyclohexyl-2-oxoethyl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamoyl]-4-hydroxypyrrolidin-1-yl]-5-oxopentanoic acid is sourced from PubChem (CID 154730625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).