[4-[[2-[2-[3-(3-hexan-2-ylsulfanyl-2,5-dioxopyrrolidin-1-yl)propanoylamino]propanoylamino]acetyl]amino]phenyl]methyl N-[[1-(5,12-dihydroxy-7-methoxy-6,11-dioxo-1,2,3,4-tetrahydrotetracene-2-carbonyl)azetidin-3-yl]methyl]carbamate

C50H58N6O13S — CID 172565711

About [4-[[2-[2-[3-(3-hexan-2-ylsulfanyl-2,5-dioxopyrrolidin-1-yl)propanoylamino]propanoylamino]acetyl]amino]phenyl]methyl N-[[1-(5,12-dihydroxy-7-methoxy-6,11-dioxo-1,2,3,4-tetrahydrotetracene-2-carbonyl)azetidin-3-yl]methyl]carbamate

[4-[[2-[2-[3-(3-hexan-2-ylsulfanyl-2,5-dioxopyrrolidin-1-yl)propanoylamino]propanoylamino]acetyl]amino]phenyl]methyl N-[[1-(5,12-dihydroxy-7-methoxy-6,11-dioxo-1,2,3,4-tetrahydrotetracene-2-carbonyl)azetidin-3-yl]methyl]carbamate (PubChem CID 172565711) has the molecular formula C50H58N6O13S and a molecular weight of 983.11 g/mol. Its IUPAC name is [4-[[2-[2-[3-(3-hexan-2-ylsulfanyl-2,5-dioxopyrrolidin-1-yl)propanoylamino]propanoylamino]acetyl]amino]phenyl]methyl N-[[1-(5,12-dihydroxy-7-methoxy-6,11-dioxo-1,2,3,4-tetrahydrotetracene-2-carbonyl)azetidin-3-yl]methyl]carbamate.

Molecular Properties

• Compound Name: [4-[[2-[2-[3-(3-hexan-2-ylsulfanyl-2,5-dioxopyrrolidin-1-yl)propanoylamino]propanoylamino]acetyl]amino]phenyl]methyl N-[[1-(5,12-dihydroxy-7-methoxy-6,11-dioxo-1,2,3,4-tetrahydrotetracene-2-carbonyl)azetidin-3-yl]methyl]carbamate
• PubChem CID: 172565711
• Molecular Formula: C50H58N6O13S
• Molecular Weight: 983.11 g/mol
• Exact Mass: 982.38
• IUPAC Name: [4-[[2-[2-[3-(3-hexan-2-ylsulfanyl-2,5-dioxopyrrolidin-1-yl)propanoylamino]propanoylamino]acetyl]amino]phenyl]methyl N-[[1-(5,12-dihydroxy-7-methoxy-6,11-dioxo-1,2,3,4-tetrahydrotetracene-2-carbonyl)azetidin-3-yl]methyl]carbamate
• SMILES: CCCCC(C)SC1CC(=O)N(CCC(=O)NC(C)C(=O)NCC(=O)Nc2ccc(COC(=O)NCC3CN(C(=O)C4CCc5c(O)c6c(c(O)c5C4)C(=O)c4cccc(OC)c4C6=O)C3)cc2)C1=O
• InChI: InChI=1S/C50H58N6O13S/c1-5-6-8-26(2)70-36-20-39(59)56(49(36)66)18-17-37(57)53-27(3)47(64)51-22-38(58)54-31-14-11-28(12-15-31)25-69-50(67)52-21-29-23-55(24-29)48(65)30-13-16-32-34(19-30)45(62)41-42(43(32)60)46(63)40-33(44(41)61)9-7-10-35(40)68-4/h7,9-12,14-15,26-27,29-30,36,60,62H,5-6,8,13,16-25H2,1-4H3,(H,51,64)(H,52,67)(H,53,57)(H,54,58)
• InChIKey: HCTLVLSUZLSEJH-UHFFFAOYSA-N
• XLogP: 3.76
• TPSA: 267.15 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 14
• Rotatable Bonds: 19
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	983.11
LogP ≤ 5	3.76
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-[[2-[2-[3-(3-hexan-2-ylsulfanyl-2,5-dioxopyrrolidin-1-yl)propanoylamino]propanoylamino]acetyl]amino]phenyl]methyl N-[[1-(5,12-dihydroxy-7-methoxy-6,11-dioxo-1,2,3,4-tetrahydrotetracene-2-carbonyl)azetidin-3-yl]methyl]carbamate?

The IUPAC name of [4-[[2-[2-[3-(3-hexan-2-ylsulfanyl-2,5-dioxopyrrolidin-1-yl)propanoylamino]propanoylamino]acetyl]amino]phenyl]methyl N-[[1-(5,12-dihydroxy-7-methoxy-6,11-dioxo-1,2,3,4-tetrahydrotetracene-2-carbonyl)azetidin-3-yl]methyl]carbamate (CID 172565711) is [4-[[2-[2-[3-(3-hexan-2-ylsulfanyl-2,5-dioxopyrrolidin-1-yl)propanoylamino]propanoylamino]acetyl]amino]phenyl]methyl N-[[1-(5,12-dihydroxy-7-methoxy-6,11-dioxo-1,2,3,4-tetrahydrotetracene-2-carbonyl)azetidin-3-yl]methyl]carbamate.

What is the SMILES notation for [4-[[2-[2-[3-(3-hexan-2-ylsulfanyl-2,5-dioxopyrrolidin-1-yl)propanoylamino]propanoylamino]acetyl]amino]phenyl]methyl N-[[1-(5,12-dihydroxy-7-methoxy-6,11-dioxo-1,2,3,4-tetrahydrotetracene-2-carbonyl)azetidin-3-yl]methyl]carbamate?

The canonical SMILES for [4-[[2-[2-[3-(3-hexan-2-ylsulfanyl-2,5-dioxopyrrolidin-1-yl)propanoylamino]propanoylamino]acetyl]amino]phenyl]methyl N-[[1-(5,12-dihydroxy-7-methoxy-6,11-dioxo-1,2,3,4-tetrahydrotetracene-2-carbonyl)azetidin-3-yl]methyl]carbamate is CCCCC(C)SC1CC(=O)N(CCC(=O)NC(C)C(=O)NCC(=O)Nc2ccc(COC(=O)NCC3CN(C(=O)C4CCc5c(O)c6c(c(O)c5C4)C(=O)c4cccc(OC)c4C6=O)C3)cc2)C1=O.

What is the InChIKey of [4-[[2-[2-[3-(3-hexan-2-ylsulfanyl-2,5-dioxopyrrolidin-1-yl)propanoylamino]propanoylamino]acetyl]amino]phenyl]methyl N-[[1-(5,12-dihydroxy-7-methoxy-6,11-dioxo-1,2,3,4-tetrahydrotetracene-2-carbonyl)azetidin-3-yl]methyl]carbamate?

The InChIKey is HCTLVLSUZLSEJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H58N6O13S/c1-5-6-8-26(2)70-36-20-39(59)56(49(36)66)18-17-37(57)53-27(3)47(64)51-22-38(58)54-31-14-11-28(12-15-31)25-69-50(67)52-21-29-23-55(24-29)48(65)30-13-16-32-34(19-30)45(62)41-42(43(32)60)46(63)40-33(44(41)61)9-7-10-35(40)68-4/h7,9-12,14-15,26-27,29-30,36,60,62H,5-6,8,13,16-25H2,1-4H3,(H,51,64)(H,52,67)(H,53,57)(H,54,58).

What are the key properties of [4-[[2-[2-[3-(3-hexan-2-ylsulfanyl-2,5-dioxopyrrolidin-1-yl)propanoylamino]propanoylamino]acetyl]amino]phenyl]methyl N-[[1-(5,12-dihydroxy-7-methoxy-6,11-dioxo-1,2,3,4-tetrahydrotetracene-2-carbonyl)azetidin-3-yl]methyl]carbamate?

[4-[[2-[2-[3-(3-hexan-2-ylsulfanyl-2,5-dioxopyrrolidin-1-yl)propanoylamino]propanoylamino]acetyl]amino]phenyl]methyl N-[[1-(5,12-dihydroxy-7-methoxy-6,11-dioxo-1,2,3,4-tetrahydrotetracene-2-carbonyl)azetidin-3-yl]methyl]carbamate has a molecular weight of 983.11 g/mol, XLogP of 3.76, 19 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[2-[2-[3-(3-hexan-2-ylsulfanyl-2,5-dioxopyrrolidin-1-yl)propanoylamino]propanoylamino]acetyl]amino]phenyl]methyl N-[[1-(5,12-dihydroxy-7-methoxy-6,11-dioxo-1,2,3,4-tetrahydrotetracene-2-carbonyl)azetidin-3-yl]methyl]carbamate is sourced from PubChem (CID 172565711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).