N-[(E)-[1-[(2S,4S)-4-[(4S,5S,6S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-2,5,12-trihydroxy-7-methoxy-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]-2-hydroxyethylidene]amino]-6-[3-(4-amino-4-oxobutyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]hexanamide

C41H51N5O14S — CID 170052977

About N-[(E)-[1-[(2S,4S)-4-[(4S,5S,6S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-2,5,12-trihydroxy-7-methoxy-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]-2-hydroxyethylidene]amino]-6-[3-(4-amino-4-oxobutyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]hexanamide

N-[(E)-[1-[(2S,4S)-4-[(4S,5S,6S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-2,5,12-trihydroxy-7-methoxy-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]-2-hydroxyethylidene]amino]-6-[3-(4-amino-4-oxobutyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]hexanamide (PubChem CID 170052977) has the molecular formula C41H51N5O14S and a molecular weight of 869.95 g/mol. Its IUPAC name is N-[(E)-[1-[(2S,4S)-4-[(4S,5S,6S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-2,5,12-trihydroxy-7-methoxy-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]-2-hydroxyethylidene]amino]-6-[3-(4-amino-4-oxobutyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]hexanamide.

Molecular Properties

• Compound Name: N-[(E)-[1-[(2S,4S)-4-[(4S,5S,6S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-2,5,12-trihydroxy-7-methoxy-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]-2-hydroxyethylidene]amino]-6-[3-(4-amino-4-oxobutyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]hexanamide
• PubChem CID: 170052977
• Molecular Formula: C41H51N5O14S
• Molecular Weight: 869.95 g/mol
• Exact Mass: 869.32
• IUPAC Name: N-[(E)-[1-[(2S,4S)-4-[(4S,5S,6S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-2,5,12-trihydroxy-7-methoxy-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]-2-hydroxyethylidene]amino]-6-[3-(4-amino-4-oxobutyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]hexanamide
• SMILES: COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(/C(CO)=N/NC(=O)CCCCCN1C(=O)CC(SCCCC(N)=O)C1=O)C[C@@H]3OC1C[C@H](N)[C@H](O)[C@H](C)O1
• InChI: InChI=1S/C41H51N5O14S/c1-19-35(51)22(42)14-30(59-19)60-24-17-41(57,16-21-32(24)39(55)34-33(37(21)53)36(52)20-8-6-9-23(58-2)31(20)38(34)54)26(18-47)44-45-28(49)11-4-3-5-12-46-29(50)15-25(40(46)56)61-13-7-10-27(43)48/h6,8-9,19,22,24-25,30,35,47,51,53,55,57H,3-5,7,10-18,42H2,1-2H3,(H2,43,48)(H,45,49)/b44-26+/t19-,22-,24-,25?,30?,35+,41-/m0/s1
• InChIKey: VZFLTFAUTMJDSQ-FQWGWZKTSA-N
• XLogP: 0.59
• TPSA: 310.93 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 17
• Rotatable Bonds: 17
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	869.95
LogP ≤ 5	0.59
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	17

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': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(E)-[1-[(2S,4S)-4-[(4S,5S,6S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-2,5,12-trihydroxy-7-methoxy-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]-2-hydroxyethylidene]amino]-6-[3-(4-amino-4-oxobutyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]hexanamide?

The IUPAC name of N-[(E)-[1-[(2S,4S)-4-[(4S,5S,6S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-2,5,12-trihydroxy-7-methoxy-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]-2-hydroxyethylidene]amino]-6-[3-(4-amino-4-oxobutyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]hexanamide (CID 170052977) is N-[(E)-[1-[(2S,4S)-4-[(4S,5S,6S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-2,5,12-trihydroxy-7-methoxy-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]-2-hydroxyethylidene]amino]-6-[3-(4-amino-4-oxobutyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]hexanamide.

What is the SMILES notation for N-[(E)-[1-[(2S,4S)-4-[(4S,5S,6S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-2,5,12-trihydroxy-7-methoxy-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]-2-hydroxyethylidene]amino]-6-[3-(4-amino-4-oxobutyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]hexanamide?

The canonical SMILES for N-[(E)-[1-[(2S,4S)-4-[(4S,5S,6S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-2,5,12-trihydroxy-7-methoxy-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]-2-hydroxyethylidene]amino]-6-[3-(4-amino-4-oxobutyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]hexanamide is COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(/C(CO)=N/NC(=O)CCCCCN1C(=O)CC(SCCCC(N)=O)C1=O)C[C@@H]3OC1C[C@H](N)[C@H](O)[C@H](C)O1.

What is the InChIKey of N-[(E)-[1-[(2S,4S)-4-[(4S,5S,6S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-2,5,12-trihydroxy-7-methoxy-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]-2-hydroxyethylidene]amino]-6-[3-(4-amino-4-oxobutyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]hexanamide?

The InChIKey is VZFLTFAUTMJDSQ-FQWGWZKTSA-N. The full InChI is InChI=1S/C41H51N5O14S/c1-19-35(51)22(42)14-30(59-19)60-24-17-41(57,16-21-32(24)39(55)34-33(37(21)53)36(52)20-8-6-9-23(58-2)31(20)38(34)54)26(18-47)44-45-28(49)11-4-3-5-12-46-29(50)15-25(40(46)56)61-13-7-10-27(43)48/h6,8-9,19,22,24-25,30,35,47,51,53,55,57H,3-5,7,10-18,42H2,1-2H3,(H2,43,48)(H,45,49)/b44-26+/t19-,22-,24-,25?,30?,35+,41-/m0/s1.

What are the key properties of N-[(E)-[1-[(2S,4S)-4-[(4S,5S,6S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-2,5,12-trihydroxy-7-methoxy-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]-2-hydroxyethylidene]amino]-6-[3-(4-amino-4-oxobutyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]hexanamide?

N-[(E)-[1-[(2S,4S)-4-[(4S,5S,6S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-2,5,12-trihydroxy-7-methoxy-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]-2-hydroxyethylidene]amino]-6-[3-(4-amino-4-oxobutyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]hexanamide has a molecular weight of 869.95 g/mol, XLogP of 0.59, 17 rotatable bonds, 8 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(E)-[1-[(2S,4S)-4-[(4S,5S,6S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-2,5,12-trihydroxy-7-methoxy-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]-2-hydroxyethylidene]amino]-6-[3-(4-amino-4-oxobutyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]hexanamide is sourced from PubChem (CID 170052977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).