(4S)-N-[2-[[(2S)-2-[[(2S)-2-[3-[2-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]propanoyl]amino]ethyl]-5,12-dihydroxy-7-methoxy-4-[[(2S,4R,6S,7S,9R,10S)-10-methoxy-6-methyl-5,8,11-trioxa-1-azatricyclo[7.4.0.02,7]tridecan-4-yl]oxy]-2-methyl-6,11-dioxo-3,4-dihydro-1H-tetracene-2-carboxamide

C57H76N6O20 — CID 170636709

About (4S)-N-[2-[[(2S)-2-[[(2S)-2-[3-[2-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]propanoyl]amino]ethyl]-5,12-dihydroxy-7-methoxy-4-[[(2S,4R,6S,7S,9R,10S)-10-methoxy-6-methyl-5,8,11-trioxa-1-azatricyclo[7.4.0.02,7]tridecan-4-yl]oxy]-2-methyl-6,11-dioxo-3,4-dihydro-1H-tetracene-2-carboxamide

(4S)-N-[2-[[(2S)-2-[[(2S)-2-[3-[2-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]propanoyl]amino]ethyl]-5,12-dihydroxy-7-methoxy-4-[[(2S,4R,6S,7S,9R,10S)-10-methoxy-6-methyl-5,8,11-trioxa-1-azatricyclo[7.4.0.02,7]tridecan-4-yl]oxy]-2-methyl-6,11-dioxo-3,4-dihydro-1H-tetracene-2-carboxamide (PubChem CID 170636709) has the molecular formula C57H76N6O20 and a molecular weight of 1165.26 g/mol. Its IUPAC name is (4S)-N-[2-[[(2S)-2-[[(2S)-2-[3-[2-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]propanoyl]amino]ethyl]-5,12-dihydroxy-7-methoxy-4-[[(2S,4R,6S,7S,9R,10S)-10-methoxy-6-methyl-5,8,11-trioxa-1-azatricyclo[7.4.0.02,7]tridecan-4-yl]oxy]-2-methyl-6,11-dioxo-3,4-dihydro-1H-tetracene-2-carboxamide.

Molecular Properties

• Compound Name: (4S)-N-[2-[[(2S)-2-[[(2S)-2-[3-[2-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]propanoyl]amino]ethyl]-5,12-dihydroxy-7-methoxy-4-[[(2S,4R,6S,7S,9R,10S)-10-methoxy-6-methyl-5,8,11-trioxa-1-azatricyclo[7.4.0.02,7]tridecan-4-yl]oxy]-2-methyl-6,11-dioxo-3,4-dihydro-1H-tetracene-2-carboxamide
• PubChem CID: 170636709
• Molecular Formula: C57H76N6O20
• Molecular Weight: 1165.26 g/mol
• Exact Mass: 1164.51
• IUPAC Name: (4S)-N-[2-[[(2S)-2-[[(2S)-2-[3-[2-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]propanoyl]amino]ethyl]-5,12-dihydroxy-7-methoxy-4-[[(2S,4R,6S,7S,9R,10S)-10-methoxy-6-methyl-5,8,11-trioxa-1-azatricyclo[7.4.0.02,7]tridecan-4-yl]oxy]-2-methyl-6,11-dioxo-3,4-dihydro-1H-tetracene-2-carboxamide
• SMILES: COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)CC(C)(C(=O)NCCNC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)CCOCCOCCOCCOCCN1C(=O)C=CC1=O)C(C)C)C[C@@H]3O[C@H]1C[C@H]2[C@H](O[C@@H]3[C@@H](OC)OCCN32)[C@H](C)O1
• InChI: InChI=1S/C57H76N6O20/c1-30(2)46(61-38(64)13-18-76-21-23-78-25-26-79-24-22-77-19-16-63-39(65)11-12-40(63)66)53(72)60-31(3)52(71)58-14-15-59-56(73)57(5)28-34-43(50(70)45-44(48(34)68)47(67)33-9-8-10-36(74-6)42(33)49(45)69)37(29-57)82-41-27-35-51(32(4)81-41)83-54-55(75-7)80-20-17-62(35)54/h8-12,30-32,35,37,41,46,51,54-55,68,70H,13-29H2,1-7H3,(H,58,71)(H,59,73)(H,60,72)(H,61,64)/t31-,32-,35-,37-,41-,46-,51+,54+,55-,57?/m0/s1
• InChIKey: UMRCMDZQVXBVHR-ICFZYBDOSA-N
• XLogP: 0.68
• TPSA: 323.92 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 21
• Rotatable Bonds: 28
• Heavy Atoms: 83
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1165.26
LogP ≤ 5	0.68
H-Bond Donors ≤ 5	6
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 (4S)-N-[2-[[(2S)-2-[[(2S)-2-[3-[2-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]propanoyl]amino]ethyl]-5,12-dihydroxy-7-methoxy-4-[[(2S,4R,6S,7S,9R,10S)-10-methoxy-6-methyl-5,8,11-trioxa-1-azatricyclo[7.4.0.02,7]tridecan-4-yl]oxy]-2-methyl-6,11-dioxo-3,4-dihydro-1H-tetracene-2-carboxamide?

The IUPAC name of (4S)-N-[2-[[(2S)-2-[[(2S)-2-[3-[2-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]propanoyl]amino]ethyl]-5,12-dihydroxy-7-methoxy-4-[[(2S,4R,6S,7S,9R,10S)-10-methoxy-6-methyl-5,8,11-trioxa-1-azatricyclo[7.4.0.02,7]tridecan-4-yl]oxy]-2-methyl-6,11-dioxo-3,4-dihydro-1H-tetracene-2-carboxamide (CID 170636709) is (4S)-N-[2-[[(2S)-2-[[(2S)-2-[3-[2-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]propanoyl]amino]ethyl]-5,12-dihydroxy-7-methoxy-4-[[(2S,4R,6S,7S,9R,10S)-10-methoxy-6-methyl-5,8,11-trioxa-1-azatricyclo[7.4.0.02,7]tridecan-4-yl]oxy]-2-methyl-6,11-dioxo-3,4-dihydro-1H-tetracene-2-carboxamide.

What is the SMILES notation for (4S)-N-[2-[[(2S)-2-[[(2S)-2-[3-[2-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]propanoyl]amino]ethyl]-5,12-dihydroxy-7-methoxy-4-[[(2S,4R,6S,7S,9R,10S)-10-methoxy-6-methyl-5,8,11-trioxa-1-azatricyclo[7.4.0.02,7]tridecan-4-yl]oxy]-2-methyl-6,11-dioxo-3,4-dihydro-1H-tetracene-2-carboxamide?

The canonical SMILES for (4S)-N-[2-[[(2S)-2-[[(2S)-2-[3-[2-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]propanoyl]amino]ethyl]-5,12-dihydroxy-7-methoxy-4-[[(2S,4R,6S,7S,9R,10S)-10-methoxy-6-methyl-5,8,11-trioxa-1-azatricyclo[7.4.0.02,7]tridecan-4-yl]oxy]-2-methyl-6,11-dioxo-3,4-dihydro-1H-tetracene-2-carboxamide is COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)CC(C)(C(=O)NCCNC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)CCOCCOCCOCCOCCN1C(=O)C=CC1=O)C(C)C)C[C@@H]3O[C@H]1C[C@H]2[C@H](O[C@@H]3[C@@H](OC)OCCN32)[C@H](C)O1.

What is the InChIKey of (4S)-N-[2-[[(2S)-2-[[(2S)-2-[3-[2-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]propanoyl]amino]ethyl]-5,12-dihydroxy-7-methoxy-4-[[(2S,4R,6S,7S,9R,10S)-10-methoxy-6-methyl-5,8,11-trioxa-1-azatricyclo[7.4.0.02,7]tridecan-4-yl]oxy]-2-methyl-6,11-dioxo-3,4-dihydro-1H-tetracene-2-carboxamide?

The InChIKey is UMRCMDZQVXBVHR-ICFZYBDOSA-N. The full InChI is InChI=1S/C57H76N6O20/c1-30(2)46(61-38(64)13-18-76-21-23-78-25-26-79-24-22-77-19-16-63-39(65)11-12-40(63)66)53(72)60-31(3)52(71)58-14-15-59-56(73)57(5)28-34-43(50(70)45-44(48(34)68)47(67)33-9-8-10-36(74-6)42(33)49(45)69)37(29-57)82-41-27-35-51(32(4)81-41)83-54-55(75-7)80-20-17-62(35)54/h8-12,30-32,35,37,41,46,51,54-55,68,70H,13-29H2,1-7H3,(H,58,71)(H,59,73)(H,60,72)(H,61,64)/t31-,32-,35-,37-,41-,46-,51+,54+,55-,57?/m0/s1.

What are the key properties of (4S)-N-[2-[[(2S)-2-[[(2S)-2-[3-[2-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]propanoyl]amino]ethyl]-5,12-dihydroxy-7-methoxy-4-[[(2S,4R,6S,7S,9R,10S)-10-methoxy-6-methyl-5,8,11-trioxa-1-azatricyclo[7.4.0.02,7]tridecan-4-yl]oxy]-2-methyl-6,11-dioxo-3,4-dihydro-1H-tetracene-2-carboxamide?

(4S)-N-[2-[[(2S)-2-[[(2S)-2-[3-[2-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]propanoyl]amino]ethyl]-5,12-dihydroxy-7-methoxy-4-[[(2S,4R,6S,7S,9R,10S)-10-methoxy-6-methyl-5,8,11-trioxa-1-azatricyclo[7.4.0.02,7]tridecan-4-yl]oxy]-2-methyl-6,11-dioxo-3,4-dihydro-1H-tetracene-2-carboxamide has a molecular weight of 1165.26 g/mol, XLogP of 0.68, 28 rotatable bonds, 6 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-N-[2-[[(2S)-2-[[(2S)-2-[3-[2-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]propanoyl]amino]ethyl]-5,12-dihydroxy-7-methoxy-4-[[(2S,4R,6S,7S,9R,10S)-10-methoxy-6-methyl-5,8,11-trioxa-1-azatricyclo[7.4.0.02,7]tridecan-4-yl]oxy]-2-methyl-6,11-dioxo-3,4-dihydro-1H-tetracene-2-carboxamide is sourced from PubChem (CID 170636709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).