(2R,5S)-5-[[(2R,5S)-5-[[(2R)-9-(2,5-dioxopyrrol-1-yl)-4-oxo-2-(3-oxobutyl)nonanoyl]amino]-2-methyl-4-oxohexanoyl]amino]-N-[(2S,3S,4S,6R)-3-hydroxy-2-methyl-6-[[(1S,3S)-3,5,12-trihydroxy-3-(2-hydroxyacetyl)-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]oxan-4-yl]-2-(2-methylpropyl)-4-oxoheptanediamide

C62H79N5O21 — CID 160909374

About (2R,5S)-5-[[(2R,5S)-5-[[(2R)-9-(2,5-dioxopyrrol-1-yl)-4-oxo-2-(3-oxobutyl)nonanoyl]amino]-2-methyl-4-oxohexanoyl]amino]-N-[(2S,3S,4S,6R)-3-hydroxy-2-methyl-6-[[(1S,3S)-3,5,12-trihydroxy-3-(2-hydroxyacetyl)-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]oxan-4-yl]-2-(2-methylpropyl)-4-oxoheptanediamide

(2R,5S)-5-[[(2R,5S)-5-[[(2R)-9-(2,5-dioxopyrrol-1-yl)-4-oxo-2-(3-oxobutyl)nonanoyl]amino]-2-methyl-4-oxohexanoyl]amino]-N-[(2S,3S,4S,6R)-3-hydroxy-2-methyl-6-[[(1S,3S)-3,5,12-trihydroxy-3-(2-hydroxyacetyl)-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]oxan-4-yl]-2-(2-methylpropyl)-4-oxoheptanediamide (PubChem CID 160909374) has the molecular formula C62H79N5O21 and a molecular weight of 1230.33 g/mol. Its IUPAC name is (2R,5S)-5-[[(2R,5S)-5-[[(2R)-9-(2,5-dioxopyrrol-1-yl)-4-oxo-2-(3-oxobutyl)nonanoyl]amino]-2-methyl-4-oxohexanoyl]amino]-N-[(2S,3S,4S,6R)-3-hydroxy-2-methyl-6-[[(1S,3S)-3,5,12-trihydroxy-3-(2-hydroxyacetyl)-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]oxan-4-yl]-2-(2-methylpropyl)-4-oxoheptanediamide.

Molecular Properties

• Compound Name: (2R,5S)-5-[[(2R,5S)-5-[[(2R)-9-(2,5-dioxopyrrol-1-yl)-4-oxo-2-(3-oxobutyl)nonanoyl]amino]-2-methyl-4-oxohexanoyl]amino]-N-[(2S,3S,4S,6R)-3-hydroxy-2-methyl-6-[[(1S,3S)-3,5,12-trihydroxy-3-(2-hydroxyacetyl)-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]oxan-4-yl]-2-(2-methylpropyl)-4-oxoheptanediamide
• PubChem CID: 160909374
• Molecular Formula: C62H79N5O21
• Molecular Weight: 1230.33 g/mol
• Exact Mass: 1229.53
• IUPAC Name: (2R,5S)-5-[[(2R,5S)-5-[[(2R)-9-(2,5-dioxopyrrol-1-yl)-4-oxo-2-(3-oxobutyl)nonanoyl]amino]-2-methyl-4-oxohexanoyl]amino]-N-[(2S,3S,4S,6R)-3-hydroxy-2-methyl-6-[[(1S,3S)-3,5,12-trihydroxy-3-(2-hydroxyacetyl)-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]oxan-4-yl]-2-(2-methylpropyl)-4-oxoheptanediamide
• 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(=O)[C@H](CC(N)=O)NC(=O)[C@H](C)CC(=O)[C@H](C)NC(=O)[C@H](CCC(C)=O)CC(=O)CCCCCN2C(=O)C=CC2=O)CC(C)C)[C@H](O)[C@H](C)O1
• InChI: InChI=1S/C62H79N5O21/c1-29(2)20-35(23-42(72)39(24-46(63)74)65-59(82)30(3)21-41(71)32(5)64-60(83)34(16-15-31(4)69)22-36(70)12-9-8-10-19-67-47(75)17-18-48(67)76)61(84)66-40-25-49(87-33(6)54(40)77)88-44-27-62(85,45(73)28-68)26-38-51(44)58(81)53-52(56(38)79)55(78)37-13-11-14-43(86-7)50(37)57(53)80/h11,13-14,17-18,29-30,32-35,39-40,44,49,54,68,77,79,81,85H,8-10,12,15-16,19-28H2,1-7H3,(H2,63,74)(H,64,83)(H,65,82)(H,66,84)/t30-,32+,33+,34-,35-,39+,40+,44+,49+,54-,62+/m1/s1
• InChIKey: UMSSLAUKHOQNLR-JBGWSXOLSA-N
• XLogP: 1.67
• TPSA: 416.10 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 21
• Rotatable Bonds: 32
• Heavy Atoms: 88
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1230.33
LogP ≤ 5	1.67
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R,5S)-5-[[(2R,5S)-5-[[(2R)-9-(2,5-dioxopyrrol-1-yl)-4-oxo-2-(3-oxobutyl)nonanoyl]amino]-2-methyl-4-oxohexanoyl]amino]-N-[(2S,3S,4S,6R)-3-hydroxy-2-methyl-6-[[(1S,3S)-3,5,12-trihydroxy-3-(2-hydroxyacetyl)-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]oxan-4-yl]-2-(2-methylpropyl)-4-oxoheptanediamide?

The IUPAC name of (2R,5S)-5-[[(2R,5S)-5-[[(2R)-9-(2,5-dioxopyrrol-1-yl)-4-oxo-2-(3-oxobutyl)nonanoyl]amino]-2-methyl-4-oxohexanoyl]amino]-N-[(2S,3S,4S,6R)-3-hydroxy-2-methyl-6-[[(1S,3S)-3,5,12-trihydroxy-3-(2-hydroxyacetyl)-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]oxan-4-yl]-2-(2-methylpropyl)-4-oxoheptanediamide (CID 160909374) is (2R,5S)-5-[[(2R,5S)-5-[[(2R)-9-(2,5-dioxopyrrol-1-yl)-4-oxo-2-(3-oxobutyl)nonanoyl]amino]-2-methyl-4-oxohexanoyl]amino]-N-[(2S,3S,4S,6R)-3-hydroxy-2-methyl-6-[[(1S,3S)-3,5,12-trihydroxy-3-(2-hydroxyacetyl)-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]oxan-4-yl]-2-(2-methylpropyl)-4-oxoheptanediamide.

What is the SMILES notation for (2R,5S)-5-[[(2R,5S)-5-[[(2R)-9-(2,5-dioxopyrrol-1-yl)-4-oxo-2-(3-oxobutyl)nonanoyl]amino]-2-methyl-4-oxohexanoyl]amino]-N-[(2S,3S,4S,6R)-3-hydroxy-2-methyl-6-[[(1S,3S)-3,5,12-trihydroxy-3-(2-hydroxyacetyl)-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]oxan-4-yl]-2-(2-methylpropyl)-4-oxoheptanediamide?

The canonical SMILES for (2R,5S)-5-[[(2R,5S)-5-[[(2R)-9-(2,5-dioxopyrrol-1-yl)-4-oxo-2-(3-oxobutyl)nonanoyl]amino]-2-methyl-4-oxohexanoyl]amino]-N-[(2S,3S,4S,6R)-3-hydroxy-2-methyl-6-[[(1S,3S)-3,5,12-trihydroxy-3-(2-hydroxyacetyl)-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]oxan-4-yl]-2-(2-methylpropyl)-4-oxoheptanediamide 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(=O)[C@H](CC(N)=O)NC(=O)[C@H](C)CC(=O)[C@H](C)NC(=O)[C@H](CCC(C)=O)CC(=O)CCCCCN2C(=O)C=CC2=O)CC(C)C)[C@H](O)[C@H](C)O1.

What is the InChIKey of (2R,5S)-5-[[(2R,5S)-5-[[(2R)-9-(2,5-dioxopyrrol-1-yl)-4-oxo-2-(3-oxobutyl)nonanoyl]amino]-2-methyl-4-oxohexanoyl]amino]-N-[(2S,3S,4S,6R)-3-hydroxy-2-methyl-6-[[(1S,3S)-3,5,12-trihydroxy-3-(2-hydroxyacetyl)-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]oxan-4-yl]-2-(2-methylpropyl)-4-oxoheptanediamide?

The InChIKey is UMSSLAUKHOQNLR-JBGWSXOLSA-N. The full InChI is InChI=1S/C62H79N5O21/c1-29(2)20-35(23-42(72)39(24-46(63)74)65-59(82)30(3)21-41(71)32(5)64-60(83)34(16-15-31(4)69)22-36(70)12-9-8-10-19-67-47(75)17-18-48(67)76)61(84)66-40-25-49(87-33(6)54(40)77)88-44-27-62(85,45(73)28-68)26-38-51(44)58(81)53-52(56(38)79)55(78)37-13-11-14-43(86-7)50(37)57(53)80/h11,13-14,17-18,29-30,32-35,39-40,44,49,54,68,77,79,81,85H,8-10,12,15-16,19-28H2,1-7H3,(H2,63,74)(H,64,83)(H,65,82)(H,66,84)/t30-,32+,33+,34-,35-,39+,40+,44+,49+,54-,62+/m1/s1.

What are the key properties of (2R,5S)-5-[[(2R,5S)-5-[[(2R)-9-(2,5-dioxopyrrol-1-yl)-4-oxo-2-(3-oxobutyl)nonanoyl]amino]-2-methyl-4-oxohexanoyl]amino]-N-[(2S,3S,4S,6R)-3-hydroxy-2-methyl-6-[[(1S,3S)-3,5,12-trihydroxy-3-(2-hydroxyacetyl)-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]oxan-4-yl]-2-(2-methylpropyl)-4-oxoheptanediamide?

(2R,5S)-5-[[(2R,5S)-5-[[(2R)-9-(2,5-dioxopyrrol-1-yl)-4-oxo-2-(3-oxobutyl)nonanoyl]amino]-2-methyl-4-oxohexanoyl]amino]-N-[(2S,3S,4S,6R)-3-hydroxy-2-methyl-6-[[(1S,3S)-3,5,12-trihydroxy-3-(2-hydroxyacetyl)-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]oxan-4-yl]-2-(2-methylpropyl)-4-oxoheptanediamide has a molecular weight of 1230.33 g/mol, XLogP of 1.67, 32 rotatable bonds, 9 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,5S)-5-[[(2R,5S)-5-[[(2R)-9-(2,5-dioxopyrrol-1-yl)-4-oxo-2-(3-oxobutyl)nonanoyl]amino]-2-methyl-4-oxohexanoyl]amino]-N-[(2S,3S,4S,6R)-3-hydroxy-2-methyl-6-[[(1S,3S)-3,5,12-trihydroxy-3-(2-hydroxyacetyl)-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]oxan-4-yl]-2-(2-methylpropyl)-4-oxoheptanediamide is sourced from PubChem (CID 160909374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).