(6S,7R)-4-[6-[(3S)-3,4-dimethyl-2,5-dioxopyrrolidin-1-yl]hexa-2,4-diynyl]-9-[6-[9-[6-[(6S,7R)-9-[6-[(3S)-3,4-dimethyl-2,5-dioxopyrrolidin-1-yl]hexa-2,4-diynyl]-3,5,8,10-tetraoxo-4,9-diazatricyclo[5.3.0.02,6]decan-4-yl]hexa-2,4-diynyl]-3,5,8,10-tetraoxo-4,9-diazatricyclo[5.3.0.02,6]decan-4-yl]hexa-2,4-diynyl]-4,9-diazatricyclo[5.3.0.02,6]decane-3,5,8,10-tetrone

C60H44N8O16 — CID 135030824

IUPAC(6S,7R)-4-[6-[(3S)-3,4-dimethyl-2,5-dioxopyrrolidin-1-yl]hexa-2,4-diynyl]-9-[6-[9-[6-[(6S,7R)-9-[6-[(3S)-3,4-dimethyl-2,5-dioxopyrrolidin-1-yl]hexa-2,4-diynyl]-3,5,8,10-tetraoxo-4,9-diazatricyclo[5.3.0.02,6]decan-4-yl]hexa-2,4-diynyl]-3,5,8,10-tetraoxo-4,9-diazatricyclo[5.3.0.02,6]decan-4-yl]hexa-2,4-diynyl]-4,9-diazatricyclo[5.3.0.02,6]decane-3,5,8,10-tetrone
SMILESCC1C(=O)N(CC#CC#CCN2C(=O)C3C4C(=O)N(CC#CC#CCN5C(=O)C6C7C(=O)N(CC#CC#CCN8C(=O)C9C%10C(=O)N(CC#CC#CCN%11C(=O)C(C)[C@H](C)C%11=O)C(=O)[C@@H]%10[C@@H]9C8=O)C(=O)C7C6C5=O)C(=O)[C@@H]4[C@@H]3C2=O)C(=O)[C@H]1C
InChIInChI=1S/C60H44N8O16/c1-29-30(2)46(70)61(45(29)69)21-13-5-7-15-23-63-49(73)33-34(50(63)74)38-37(33)53(77)65(54(38)78)25-17-9-11-19-27-67-57(81)41-42(58(67)82)44-43(41)59(83)68(60(44)84)28-20-12-10-18-26-66-55(79)39-35-36(40(39)56(66)80)52(76)64(51(35)75)24-16-8-6-14-22-62-47(71)31(3)32(4)48(62)72/h29-44H,21-28H2,1-4H3/t29-,30?,31-,32?,33-,34?,35+,36?,37-,38?,39+,40?,41?,42?,43?,44?/m0/s1
InChIKeyQJFICJMAFFAQSE-SDQBRVOZSA-N
MW1133.05 g/mol
LogP-5.06
Rot. Bonds8

About (6S,7R)-4-[6-[(3S)-3,4-dimethyl-2,5-dioxopyrrolidin-1-yl]hexa-2,4-diynyl]-9-[6-[9-[6-[(6S,7R)-9-[6-[(3S)-3,4-dimethyl-2,5-dioxopyrrolidin-1-yl]hexa-2,4-diynyl]-3,5,8,10-tetraoxo-4,9-diazatricyclo[5.3.0.02,6]decan-4-yl]hexa-2,4-diynyl]-3,5,8,10-tetraoxo-4,9-diazatricyclo[5.3.0.02,6]decan-4-yl]hexa-2,4-diynyl]-4,9-diazatricyclo[5.3.0.02,6]decane-3,5,8,10-tetrone

(6S,7R)-4-[6-[(3S)-3,4-dimethyl-2,5-dioxopyrrolidin-1-yl]hexa-2,4-diynyl]-9-[6-[9-[6-[(6S,7R)-9-[6-[(3S)-3,4-dimethyl-2,5-dioxopyrrolidin-1-yl]hexa-2,4-diynyl]-3,5,8,10-tetraoxo-4,9-diazatricyclo[5.3.0.02,6]decan-4-yl]hexa-2,4-diynyl]-3,5,8,10-tetraoxo-4,9-diazatricyclo[5.3.0.02,6]decan-4-yl]hexa-2,4-diynyl]-4,9-diazatricyclo[5.3.0.02,6]decane-3,5,8,10-tetrone (PubChem CID 135030824) has the molecular formula C60H44N8O16 and a molecular weight of 1133.05 g/mol. Its IUPAC name is (6S,7R)-4-[6-[(3S)-3,4-dimethyl-2,5-dioxopyrrolidin-1-yl]hexa-2,4-diynyl]-9-[6-[9-[6-[(6S,7R)-9-[6-[(3S)-3,4-dimethyl-2,5-dioxopyrrolidin-1-yl]hexa-2,4-diynyl]-3,5,8,10-tetraoxo-4,9-diazatricyclo[5.3.0.02,6]decan-4-yl]hexa-2,4-diynyl]-3,5,8,10-tetraoxo-4,9-diazatricyclo[5.3.0.02,6]decan-4-yl]hexa-2,4-diynyl]-4,9-diazatricyclo[5.3.0.02,6]decane-3,5,8,10-tetrone.

Molecular Properties

Compound Name(6S,7R)-4-[6-[(3S)-3,4-dimethyl-2,5-dioxopyrrolidin-1-yl]hexa-2,4-diynyl]-9-[6-[9-[6-[(6S,7R)-9-[6-[(3S)-3,4-dimethyl-2,5-dioxopyrrolidin-1-yl]hexa-2,4-diynyl]-3,5,8,10-tetraoxo-4,9-diazatricyclo[5.3.0.02,6]decan-4-yl]hexa-2,4-diynyl]-3,5,8,10-tetraoxo-4,9-diazatricyclo[5.3.0.02,6]decan-4-yl]hexa-2,4-diynyl]-4,9-diazatricyclo[5.3.0.02,6]decane-3,5,8,10-tetrone
PubChem CID135030824
Molecular FormulaC60H44N8O16
Molecular Weight1133.05 g/mol
Exact Mass1132.29
IUPAC Name(6S,7R)-4-[6-[(3S)-3,4-dimethyl-2,5-dioxopyrrolidin-1-yl]hexa-2,4-diynyl]-9-[6-[9-[6-[(6S,7R)-9-[6-[(3S)-3,4-dimethyl-2,5-dioxopyrrolidin-1-yl]hexa-2,4-diynyl]-3,5,8,10-tetraoxo-4,9-diazatricyclo[5.3.0.02,6]decan-4-yl]hexa-2,4-diynyl]-3,5,8,10-tetraoxo-4,9-diazatricyclo[5.3.0.02,6]decan-4-yl]hexa-2,4-diynyl]-4,9-diazatricyclo[5.3.0.02,6]decane-3,5,8,10-tetrone
SMILESCC1C(=O)N(CC#CC#CCN2C(=O)C3C4C(=O)N(CC#CC#CCN5C(=O)C6C7C(=O)N(CC#CC#CCN8C(=O)C9C%10C(=O)N(CC#CC#CCN%11C(=O)C(C)[C@H](C)C%11=O)C(=O)[C@@H]%10[C@@H]9C8=O)C(=O)C7C6C5=O)C(=O)[C@@H]4[C@@H]3C2=O)C(=O)[C@H]1C
InChIInChI=1S/C60H44N8O16/c1-29-30(2)46(70)61(45(29)69)21-13-5-7-15-23-63-49(73)33-34(50(63)74)38-37(33)53(77)65(54(38)78)25-17-9-11-19-27-67-57(81)41-42(58(67)82)44-43(41)59(83)68(60(44)84)28-20-12-10-18-26-66-55(79)39-35-36(40(39)56(66)80)52(76)64(51(35)75)24-16-8-6-14-22-62-47(71)31(3)32(4)48(62)72/h29-44H,21-28H2,1-4H3/t29-,30?,31-,32?,33-,34?,35+,36?,37-,38?,39+,40?,41?,42?,43?,44?/m0/s1
InChIKeyQJFICJMAFFAQSE-SDQBRVOZSA-N
XLogP-5.06
TPSA299.04 Ų
H-Bond Donors
H-Bond Acceptors16
Rotatable Bonds8
Heavy Atoms84
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001133.05
LogP ≤ 5-5.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze (6S,7R)-4-[6-[(3S)-3,4-dimethyl-2,5-dioxopyrrolidin-1-yl]hexa-2,4-diynyl]-9-[6-[9-[6-[(6S,7R)-9-[6-[(3S)-3,4-dimethyl-2,5-dioxopyrrolidin-1-yl]hexa-2,4-diynyl]-3,5,8,10-tetraoxo-4,9-diazatricyclo[5.3.0.02,6]decan-4-yl]hexa-2,4-diynyl]-3,5,8,10-tetraoxo-4,9-diazatricyclo[5.3.0.02,6]decan-4-yl]hexa-2,4-diynyl]-4,9-diazatricyclo[5.3.0.02,6]decane-3,5,8,10-tetrone with MolForge

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Frequently Asked Questions

What is the IUPAC name of (6S,7R)-4-[6-[(3S)-3,4-dimethyl-2,5-dioxopyrrolidin-1-yl]hexa-2,4-diynyl]-9-[6-[9-[6-[(6S,7R)-9-[6-[(3S)-3,4-dimethyl-2,5-dioxopyrrolidin-1-yl]hexa-2,4-diynyl]-3,5,8,10-tetraoxo-4,9-diazatricyclo[5.3.0.02,6]decan-4-yl]hexa-2,4-diynyl]-3,5,8,10-tetraoxo-4,9-diazatricyclo[5.3.0.02,6]decan-4-yl]hexa-2,4-diynyl]-4,9-diazatricyclo[5.3.0.02,6]decane-3,5,8,10-tetrone?
The IUPAC name of (6S,7R)-4-[6-[(3S)-3,4-dimethyl-2,5-dioxopyrrolidin-1-yl]hexa-2,4-diynyl]-9-[6-[9-[6-[(6S,7R)-9-[6-[(3S)-3,4-dimethyl-2,5-dioxopyrrolidin-1-yl]hexa-2,4-diynyl]-3,5,8,10-tetraoxo-4,9-diazatricyclo[5.3.0.02,6]decan-4-yl]hexa-2,4-diynyl]-3,5,8,10-tetraoxo-4,9-diazatricyclo[5.3.0.02,6]decan-4-yl]hexa-2,4-diynyl]-4,9-diazatricyclo[5.3.0.02,6]decane-3,5,8,10-tetrone (CID 135030824) is (6S,7R)-4-[6-[(3S)-3,4-dimethyl-2,5-dioxopyrrolidin-1-yl]hexa-2,4-diynyl]-9-[6-[9-[6-[(6S,7R)-9-[6-[(3S)-3,4-dimethyl-2,5-dioxopyrrolidin-1-yl]hexa-2,4-diynyl]-3,5,8,10-tetraoxo-4,9-diazatricyclo[5.3.0.02,6]decan-4-yl]hexa-2,4-diynyl]-3,5,8,10-tetraoxo-4,9-diazatricyclo[5.3.0.02,6]decan-4-yl]hexa-2,4-diynyl]-4,9-diazatricyclo[5.3.0.02,6]decane-3,5,8,10-tetrone.
What is the SMILES notation for (6S,7R)-4-[6-[(3S)-3,4-dimethyl-2,5-dioxopyrrolidin-1-yl]hexa-2,4-diynyl]-9-[6-[9-[6-[(6S,7R)-9-[6-[(3S)-3,4-dimethyl-2,5-dioxopyrrolidin-1-yl]hexa-2,4-diynyl]-3,5,8,10-tetraoxo-4,9-diazatricyclo[5.3.0.02,6]decan-4-yl]hexa-2,4-diynyl]-3,5,8,10-tetraoxo-4,9-diazatricyclo[5.3.0.02,6]decan-4-yl]hexa-2,4-diynyl]-4,9-diazatricyclo[5.3.0.02,6]decane-3,5,8,10-tetrone?
The canonical SMILES for (6S,7R)-4-[6-[(3S)-3,4-dimethyl-2,5-dioxopyrrolidin-1-yl]hexa-2,4-diynyl]-9-[6-[9-[6-[(6S,7R)-9-[6-[(3S)-3,4-dimethyl-2,5-dioxopyrrolidin-1-yl]hexa-2,4-diynyl]-3,5,8,10-tetraoxo-4,9-diazatricyclo[5.3.0.02,6]decan-4-yl]hexa-2,4-diynyl]-3,5,8,10-tetraoxo-4,9-diazatricyclo[5.3.0.02,6]decan-4-yl]hexa-2,4-diynyl]-4,9-diazatricyclo[5.3.0.02,6]decane-3,5,8,10-tetrone is CC1C(=O)N(CC#CC#CCN2C(=O)C3C4C(=O)N(CC#CC#CCN5C(=O)C6C7C(=O)N(CC#CC#CCN8C(=O)C9C%10C(=O)N(CC#CC#CCN%11C(=O)C(C)[C@H](C)C%11=O)C(=O)[C@@H]%10[C@@H]9C8=O)C(=O)C7C6C5=O)C(=O)[C@@H]4[C@@H]3C2=O)C(=O)[C@H]1C.
What is the InChIKey of (6S,7R)-4-[6-[(3S)-3,4-dimethyl-2,5-dioxopyrrolidin-1-yl]hexa-2,4-diynyl]-9-[6-[9-[6-[(6S,7R)-9-[6-[(3S)-3,4-dimethyl-2,5-dioxopyrrolidin-1-yl]hexa-2,4-diynyl]-3,5,8,10-tetraoxo-4,9-diazatricyclo[5.3.0.02,6]decan-4-yl]hexa-2,4-diynyl]-3,5,8,10-tetraoxo-4,9-diazatricyclo[5.3.0.02,6]decan-4-yl]hexa-2,4-diynyl]-4,9-diazatricyclo[5.3.0.02,6]decane-3,5,8,10-tetrone?
The InChIKey is QJFICJMAFFAQSE-SDQBRVOZSA-N. The full InChI is InChI=1S/C60H44N8O16/c1-29-30(2)46(70)61(45(29)69)21-13-5-7-15-23-63-49(73)33-34(50(63)74)38-37(33)53(77)65(54(38)78)25-17-9-11-19-27-67-57(81)41-42(58(67)82)44-43(41)59(83)68(60(44)84)28-20-12-10-18-26-66-55(79)39-35-36(40(39)56(66)80)52(76)64(51(35)75)24-16-8-6-14-22-62-47(71)31(3)32(4)48(62)72/h29-44H,21-28H2,1-4H3/t29-,30?,31-,32?,33-,34?,35+,36?,37-,38?,39+,40?,41?,42?,43?,44?/m0/s1.
What are the key properties of (6S,7R)-4-[6-[(3S)-3,4-dimethyl-2,5-dioxopyrrolidin-1-yl]hexa-2,4-diynyl]-9-[6-[9-[6-[(6S,7R)-9-[6-[(3S)-3,4-dimethyl-2,5-dioxopyrrolidin-1-yl]hexa-2,4-diynyl]-3,5,8,10-tetraoxo-4,9-diazatricyclo[5.3.0.02,6]decan-4-yl]hexa-2,4-diynyl]-3,5,8,10-tetraoxo-4,9-diazatricyclo[5.3.0.02,6]decan-4-yl]hexa-2,4-diynyl]-4,9-diazatricyclo[5.3.0.02,6]decane-3,5,8,10-tetrone?
(6S,7R)-4-[6-[(3S)-3,4-dimethyl-2,5-dioxopyrrolidin-1-yl]hexa-2,4-diynyl]-9-[6-[9-[6-[(6S,7R)-9-[6-[(3S)-3,4-dimethyl-2,5-dioxopyrrolidin-1-yl]hexa-2,4-diynyl]-3,5,8,10-tetraoxo-4,9-diazatricyclo[5.3.0.02,6]decan-4-yl]hexa-2,4-diynyl]-3,5,8,10-tetraoxo-4,9-diazatricyclo[5.3.0.02,6]decan-4-yl]hexa-2,4-diynyl]-4,9-diazatricyclo[5.3.0.02,6]decane-3,5,8,10-tetrone has a molecular weight of 1133.05 g/mol, XLogP of -5.06, 8 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for (6S,7R)-4-[6-[(3S)-3,4-dimethyl-2,5-dioxopyrrolidin-1-yl]hexa-2,4-diynyl]-9-[6-[9-[6-[(6S,7R)-9-[6-[(3S)-3,4-dimethyl-2,5-dioxopyrrolidin-1-yl]hexa-2,4-diynyl]-3,5,8,10-tetraoxo-4,9-diazatricyclo[5.3.0.02,6]decan-4-yl]hexa-2,4-diynyl]-3,5,8,10-tetraoxo-4,9-diazatricyclo[5.3.0.02,6]decan-4-yl]hexa-2,4-diynyl]-4,9-diazatricyclo[5.3.0.02,6]decane-3,5,8,10-tetrone is sourced from PubChem (CID 135030824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).