(2R)-N-[(2R,3S,4R,6R)-6-[[(1R,3S)-3-acetyl-3,5,12-trihydroxy-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]-3-hydroxy-2-methyloxan-4-yl]-6-amino-2-[[(2R)-2,4-diaminobutanoyl]amino]hexanamide

C37H49N5O12 — CID 99657975

About (2R)-N-[(2R,3S,4R,6R)-6-[[(1R,3S)-3-acetyl-3,5,12-trihydroxy-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]-3-hydroxy-2-methyloxan-4-yl]-6-amino-2-[[(2R)-2,4-diaminobutanoyl]amino]hexanamide

(2R)-N-[(2R,3S,4R,6R)-6-[[(1R,3S)-3-acetyl-3,5,12-trihydroxy-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]-3-hydroxy-2-methyloxan-4-yl]-6-amino-2-[[(2R)-2,4-diaminobutanoyl]amino]hexanamide (PubChem CID 99657975) has the molecular formula C37H49N5O12 and a molecular weight of 755.82 g/mol. Its IUPAC name is (2R)-N-[(2R,3S,4R,6R)-6-[[(1R,3S)-3-acetyl-3,5,12-trihydroxy-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]-3-hydroxy-2-methyloxan-4-yl]-6-amino-2-[[(2R)-2,4-diaminobutanoyl]amino]hexanamide.

Molecular Properties

• Compound Name: (2R)-N-[(2R,3S,4R,6R)-6-[[(1R,3S)-3-acetyl-3,5,12-trihydroxy-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]-3-hydroxy-2-methyloxan-4-yl]-6-amino-2-[[(2R)-2,4-diaminobutanoyl]amino]hexanamide
• PubChem CID: 99657975
• Molecular Formula: C37H49N5O12
• Molecular Weight: 755.82 g/mol
• Exact Mass: 755.34
• IUPAC Name: (2R)-N-[(2R,3S,4R,6R)-6-[[(1R,3S)-3-acetyl-3,5,12-trihydroxy-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]-3-hydroxy-2-methyloxan-4-yl]-6-amino-2-[[(2R)-2,4-diaminobutanoyl]amino]hexanamide
• SMILES: COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(C)=O)C[C@H]3O[C@H]1C[C@@H](NC(=O)[C@@H](CCCCN)NC(=O)[C@H](N)CCN)[C@H](O)[C@@H](C)O1
• InChI: InChI=1S/C37H49N5O12/c1-16-30(44)22(42-36(50)21(8-4-5-11-38)41-35(49)20(40)10-12-39)13-25(53-16)54-24-15-37(51,17(2)43)14-19-27(24)34(48)29-28(32(19)46)31(45)18-7-6-9-23(52-3)26(18)33(29)47/h6-7,9,16,20-22,24-25,30,44,46,48,51H,4-5,8,10-15,38-40H2,1-3H3,(H,41,49)(H,42,50)/t16-,20-,21-,22-,24-,25+,30-,37+/m1/s1
• InChIKey: SYLWZCQAJMRHFL-RVXAIQIXSA-N
• XLogP: -0.52
• TPSA: 296.08 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 15
• Rotatable Bonds: 14
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	755.82
LogP ≤ 5	-0.52
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	15

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'}

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[(2R,3S,4R,6R)-6-[[(1R,3S)-3-acetyl-3,5,12-trihydroxy-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]-3-hydroxy-2-methyloxan-4-yl]-6-amino-2-[[(2R)-2,4-diaminobutanoyl]amino]hexanamide?

The IUPAC name of (2R)-N-[(2R,3S,4R,6R)-6-[[(1R,3S)-3-acetyl-3,5,12-trihydroxy-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]-3-hydroxy-2-methyloxan-4-yl]-6-amino-2-[[(2R)-2,4-diaminobutanoyl]amino]hexanamide (CID 99657975) is (2R)-N-[(2R,3S,4R,6R)-6-[[(1R,3S)-3-acetyl-3,5,12-trihydroxy-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]-3-hydroxy-2-methyloxan-4-yl]-6-amino-2-[[(2R)-2,4-diaminobutanoyl]amino]hexanamide.

What is the SMILES notation for (2R)-N-[(2R,3S,4R,6R)-6-[[(1R,3S)-3-acetyl-3,5,12-trihydroxy-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]-3-hydroxy-2-methyloxan-4-yl]-6-amino-2-[[(2R)-2,4-diaminobutanoyl]amino]hexanamide?

The canonical SMILES for (2R)-N-[(2R,3S,4R,6R)-6-[[(1R,3S)-3-acetyl-3,5,12-trihydroxy-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]-3-hydroxy-2-methyloxan-4-yl]-6-amino-2-[[(2R)-2,4-diaminobutanoyl]amino]hexanamide is COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(C)=O)C[C@H]3O[C@H]1C[C@@H](NC(=O)[C@@H](CCCCN)NC(=O)[C@H](N)CCN)[C@H](O)[C@@H](C)O1.

What is the InChIKey of (2R)-N-[(2R,3S,4R,6R)-6-[[(1R,3S)-3-acetyl-3,5,12-trihydroxy-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]-3-hydroxy-2-methyloxan-4-yl]-6-amino-2-[[(2R)-2,4-diaminobutanoyl]amino]hexanamide?

The InChIKey is SYLWZCQAJMRHFL-RVXAIQIXSA-N. The full InChI is InChI=1S/C37H49N5O12/c1-16-30(44)22(42-36(50)21(8-4-5-11-38)41-35(49)20(40)10-12-39)13-25(53-16)54-24-15-37(51,17(2)43)14-19-27(24)34(48)29-28(32(19)46)31(45)18-7-6-9-23(52-3)26(18)33(29)47/h6-7,9,16,20-22,24-25,30,44,46,48,51H,4-5,8,10-15,38-40H2,1-3H3,(H,41,49)(H,42,50)/t16-,20-,21-,22-,24-,25+,30-,37+/m1/s1.

What are the key properties of (2R)-N-[(2R,3S,4R,6R)-6-[[(1R,3S)-3-acetyl-3,5,12-trihydroxy-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]-3-hydroxy-2-methyloxan-4-yl]-6-amino-2-[[(2R)-2,4-diaminobutanoyl]amino]hexanamide?

(2R)-N-[(2R,3S,4R,6R)-6-[[(1R,3S)-3-acetyl-3,5,12-trihydroxy-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]-3-hydroxy-2-methyloxan-4-yl]-6-amino-2-[[(2R)-2,4-diaminobutanoyl]amino]hexanamide has a molecular weight of 755.82 g/mol, XLogP of -0.52, 14 rotatable bonds, 9 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-N-[(2R,3S,4R,6R)-6-[[(1R,3S)-3-acetyl-3,5,12-trihydroxy-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]-3-hydroxy-2-methyloxan-4-yl]-6-amino-2-[[(2R)-2,4-diaminobutanoyl]amino]hexanamide is sourced from PubChem (CID 99657975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).