(2R)-2-[13-[7-[13-[(1R)-1-carboxy-2-sulfanylethyl]-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]heptyl]-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]-3-sulfanylpropanoic acid

C41H32N4O12S2 — CID 102307702

IUPAC(2R)-2-[13-[7-[13-[(1R)-1-carboxy-2-sulfanylethyl]-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]heptyl]-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]-3-sulfanylpropanoic acid
SMILESO=C(O)[C@H](CS)N1C(=O)c2ccc3c4c(ccc(c24)C1=O)C(=O)N(CCCCCCCN1C(=O)c2ccc4c5c(ccc(c25)C1=O)C(=O)N([C@@H](CS)C(=O)O)C4=O)C3=O
InChIInChI=1S/C41H32N4O12S2/c46-32-18-6-10-22-30-23(37(51)44(36(22)50)26(16-58)40(54)55)11-7-19(28(18)30)33(47)42(32)14-4-2-1-3-5-15-43-34(48)20-8-12-24-31-25(13-9-21(29(20)31)35(43)49)39(53)45(38(24)52)27(17-59)41(56)57/h6-13,26-27,58-59H,1-5,14-17H2,(H,54,55)(H,56,57)/t26-,27-/m0/s1
InChIKeyFAGFKHOLXIEEKC-SVBPBHIXSA-N
MW836.86 g/mol
LogP3.79
Rot. Bonds14

About (2R)-2-[13-[7-[13-[(1R)-1-carboxy-2-sulfanylethyl]-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]heptyl]-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]-3-sulfanylpropanoic acid

(2R)-2-[13-[7-[13-[(1R)-1-carboxy-2-sulfanylethyl]-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]heptyl]-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]-3-sulfanylpropanoic acid (PubChem CID 102307702) has the molecular formula C41H32N4O12S2 and a molecular weight of 836.86 g/mol. Its IUPAC name is (2R)-2-[13-[7-[13-[(1R)-1-carboxy-2-sulfanylethyl]-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]heptyl]-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]-3-sulfanylpropanoic acid.

Molecular Properties

Compound Name(2R)-2-[13-[7-[13-[(1R)-1-carboxy-2-sulfanylethyl]-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]heptyl]-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]-3-sulfanylpropanoic acid
PubChem CID102307702
Molecular FormulaC41H32N4O12S2
Molecular Weight836.86 g/mol
Exact Mass836.15
IUPAC Name(2R)-2-[13-[7-[13-[(1R)-1-carboxy-2-sulfanylethyl]-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]heptyl]-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]-3-sulfanylpropanoic acid
SMILESO=C(O)[C@H](CS)N1C(=O)c2ccc3c4c(ccc(c24)C1=O)C(=O)N(CCCCCCCN1C(=O)c2ccc4c5c(ccc(c25)C1=O)C(=O)N([C@@H](CS)C(=O)O)C4=O)C3=O
InChIInChI=1S/C41H32N4O12S2/c46-32-18-6-10-22-30-23(37(51)44(36(22)50)26(16-58)40(54)55)11-7-19(28(18)30)33(47)42(32)14-4-2-1-3-5-15-43-34(48)20-8-12-24-31-25(13-9-21(29(20)31)35(43)49)39(53)45(38(24)52)27(17-59)41(56)57/h6-13,26-27,58-59H,1-5,14-17H2,(H,54,55)(H,56,57)/t26-,27-/m0/s1
InChIKeyFAGFKHOLXIEEKC-SVBPBHIXSA-N
XLogP3.79
TPSA224.12 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds14
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500836.86
LogP ≤ 53.79
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze (2R)-2-[13-[7-[13-[(1R)-1-carboxy-2-sulfanylethyl]-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]heptyl]-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]-3-sulfanylpropanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[13-[7-[13-[(1R)-1-carboxy-2-sulfanylethyl]-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]heptyl]-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]-3-sulfanylpropanoic acid?
The IUPAC name of (2R)-2-[13-[7-[13-[(1R)-1-carboxy-2-sulfanylethyl]-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]heptyl]-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]-3-sulfanylpropanoic acid (CID 102307702) is (2R)-2-[13-[7-[13-[(1R)-1-carboxy-2-sulfanylethyl]-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]heptyl]-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]-3-sulfanylpropanoic acid.
What is the SMILES notation for (2R)-2-[13-[7-[13-[(1R)-1-carboxy-2-sulfanylethyl]-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]heptyl]-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]-3-sulfanylpropanoic acid?
The canonical SMILES for (2R)-2-[13-[7-[13-[(1R)-1-carboxy-2-sulfanylethyl]-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]heptyl]-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]-3-sulfanylpropanoic acid is O=C(O)[C@H](CS)N1C(=O)c2ccc3c4c(ccc(c24)C1=O)C(=O)N(CCCCCCCN1C(=O)c2ccc4c5c(ccc(c25)C1=O)C(=O)N([C@@H](CS)C(=O)O)C4=O)C3=O.
What is the InChIKey of (2R)-2-[13-[7-[13-[(1R)-1-carboxy-2-sulfanylethyl]-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]heptyl]-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]-3-sulfanylpropanoic acid?
The InChIKey is FAGFKHOLXIEEKC-SVBPBHIXSA-N. The full InChI is InChI=1S/C41H32N4O12S2/c46-32-18-6-10-22-30-23(37(51)44(36(22)50)26(16-58)40(54)55)11-7-19(28(18)30)33(47)42(32)14-4-2-1-3-5-15-43-34(48)20-8-12-24-31-25(13-9-21(29(20)31)35(43)49)39(53)45(38(24)52)27(17-59)41(56)57/h6-13,26-27,58-59H,1-5,14-17H2,(H,54,55)(H,56,57)/t26-,27-/m0/s1.
What are the key properties of (2R)-2-[13-[7-[13-[(1R)-1-carboxy-2-sulfanylethyl]-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]heptyl]-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]-3-sulfanylpropanoic acid?
(2R)-2-[13-[7-[13-[(1R)-1-carboxy-2-sulfanylethyl]-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]heptyl]-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]-3-sulfanylpropanoic acid has a molecular weight of 836.86 g/mol, XLogP of 3.79, 14 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[13-[7-[13-[(1R)-1-carboxy-2-sulfanylethyl]-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]heptyl]-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]-3-sulfanylpropanoic acid is sourced from PubChem (CID 102307702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).