(2R,7R)-7-[2-[4-[(17-carboxyheptadecanoylamino)methyl]cyclohexyl]-2-oxoethyl]-2-[3-[[(5S)-5-carboxy-5-(1,2,4,5,7,8-hexathiaspiro[2.5]octan-6-yl)pentyl]amino]-3-oxopropyl]-4-oxooctanedioic acid;molecular hydrogen

C46H76N2O12S6 — CID 160726323

About (2R,7R)-7-[2-[4-[(17-carboxyheptadecanoylamino)methyl]cyclohexyl]-2-oxoethyl]-2-[3-[[(5S)-5-carboxy-5-(1,2,4,5,7,8-hexathiaspiro[2.5]octan-6-yl)pentyl]amino]-3-oxopropyl]-4-oxooctanedioic acid;molecular hydrogen

(2R,7R)-7-[2-[4-[(17-carboxyheptadecanoylamino)methyl]cyclohexyl]-2-oxoethyl]-2-[3-[[(5S)-5-carboxy-5-(1,2,4,5,7,8-hexathiaspiro[2.5]octan-6-yl)pentyl]amino]-3-oxopropyl]-4-oxooctanedioic acid;molecular hydrogen (PubChem CID 160726323) has the molecular formula C46H76N2O12S6 and a molecular weight of 1041.52 g/mol. Its IUPAC name is (2R,7R)-7-[2-[4-[(17-carboxyheptadecanoylamino)methyl]cyclohexyl]-2-oxoethyl]-2-[3-[[(5S)-5-carboxy-5-(1,2,4,5,7,8-hexathiaspiro[2.5]octan-6-yl)pentyl]amino]-3-oxopropyl]-4-oxooctanedioic acid;molecular hydrogen.

Molecular Properties

• Compound Name: (2R,7R)-7-[2-[4-[(17-carboxyheptadecanoylamino)methyl]cyclohexyl]-2-oxoethyl]-2-[3-[[(5S)-5-carboxy-5-(1,2,4,5,7,8-hexathiaspiro[2.5]octan-6-yl)pentyl]amino]-3-oxopropyl]-4-oxooctanedioic acid;molecular hydrogen
• PubChem CID: 160726323
• Molecular Formula: C46H76N2O12S6
• Molecular Weight: 1041.52 g/mol
• Exact Mass: 1040.37
• IUPAC Name: (2R,7R)-7-[2-[4-[(17-carboxyheptadecanoylamino)methyl]cyclohexyl]-2-oxoethyl]-2-[3-[[(5S)-5-carboxy-5-(1,2,4,5,7,8-hexathiaspiro[2.5]octan-6-yl)pentyl]amino]-3-oxopropyl]-4-oxooctanedioic acid;molecular hydrogen
• SMILES: O=C(O)CCCCCCCCCCCCCCCCC(=O)NCC1CCC(C(=O)C[C@@H](CCC(=O)C[C@@H](CCC(=O)NCCCC[C@@H](C(=O)O)C2SSC3(SS2)SS3)C(=O)O)C(=O)O)CC1.[H][H]
• InChI: InChI=1S/C46H74N2O12S6.H2/c49-36(29-34(42(55)56)25-27-40(52)47-28-16-15-17-37(44(59)60)45-61-63-46(64-62-45)65-66-46)26-24-35(43(57)58)30-38(50)33-22-20-32(21-23-33)31-48-39(51)18-13-11-9-7-5-3-1-2-4-6-8-10-12-14-19-41(53)54;/h32-35,37,45H,1-31H2,(H,47,52)(H,48,51)(H,53,54)(H,55,56)(H,57,58)(H,59,60);1H/t32?,33?,34-,35-,37+;/m1./s1
• InChIKey: RTTLROWXCCIHEE-MWHPAJEYSA-N
• XLogP: 11.46
• TPSA: 241.54 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 14
• Rotatable Bonds: 39
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1041.52
LogP ≤ 5	11.46
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R,7R)-7-[2-[4-[(17-carboxyheptadecanoylamino)methyl]cyclohexyl]-2-oxoethyl]-2-[3-[[(5S)-5-carboxy-5-(1,2,4,5,7,8-hexathiaspiro[2.5]octan-6-yl)pentyl]amino]-3-oxopropyl]-4-oxooctanedioic acid;molecular hydrogen?

The IUPAC name of (2R,7R)-7-[2-[4-[(17-carboxyheptadecanoylamino)methyl]cyclohexyl]-2-oxoethyl]-2-[3-[[(5S)-5-carboxy-5-(1,2,4,5,7,8-hexathiaspiro[2.5]octan-6-yl)pentyl]amino]-3-oxopropyl]-4-oxooctanedioic acid;molecular hydrogen (CID 160726323) is (2R,7R)-7-[2-[4-[(17-carboxyheptadecanoylamino)methyl]cyclohexyl]-2-oxoethyl]-2-[3-[[(5S)-5-carboxy-5-(1,2,4,5,7,8-hexathiaspiro[2.5]octan-6-yl)pentyl]amino]-3-oxopropyl]-4-oxooctanedioic acid;molecular hydrogen.

What is the SMILES notation for (2R,7R)-7-[2-[4-[(17-carboxyheptadecanoylamino)methyl]cyclohexyl]-2-oxoethyl]-2-[3-[[(5S)-5-carboxy-5-(1,2,4,5,7,8-hexathiaspiro[2.5]octan-6-yl)pentyl]amino]-3-oxopropyl]-4-oxooctanedioic acid;molecular hydrogen?

The canonical SMILES for (2R,7R)-7-[2-[4-[(17-carboxyheptadecanoylamino)methyl]cyclohexyl]-2-oxoethyl]-2-[3-[[(5S)-5-carboxy-5-(1,2,4,5,7,8-hexathiaspiro[2.5]octan-6-yl)pentyl]amino]-3-oxopropyl]-4-oxooctanedioic acid;molecular hydrogen is O=C(O)CCCCCCCCCCCCCCCCC(=O)NCC1CCC(C(=O)C[C@@H](CCC(=O)C[C@@H](CCC(=O)NCCCC[C@@H](C(=O)O)C2SSC3(SS2)SS3)C(=O)O)C(=O)O)CC1.[H][H].

What is the InChIKey of (2R,7R)-7-[2-[4-[(17-carboxyheptadecanoylamino)methyl]cyclohexyl]-2-oxoethyl]-2-[3-[[(5S)-5-carboxy-5-(1,2,4,5,7,8-hexathiaspiro[2.5]octan-6-yl)pentyl]amino]-3-oxopropyl]-4-oxooctanedioic acid;molecular hydrogen?

The InChIKey is RTTLROWXCCIHEE-MWHPAJEYSA-N. The full InChI is InChI=1S/C46H74N2O12S6.H2/c49-36(29-34(42(55)56)25-27-40(52)47-28-16-15-17-37(44(59)60)45-61-63-46(64-62-45)65-66-46)26-24-35(43(57)58)30-38(50)33-22-20-32(21-23-33)31-48-39(51)18-13-11-9-7-5-3-1-2-4-6-8-10-12-14-19-41(53)54;/h32-35,37,45H,1-31H2,(H,47,52)(H,48,51)(H,53,54)(H,55,56)(H,57,58)(H,59,60);1H/t32?,33?,34-,35-,37+;/m1./s1.

What are the key properties of (2R,7R)-7-[2-[4-[(17-carboxyheptadecanoylamino)methyl]cyclohexyl]-2-oxoethyl]-2-[3-[[(5S)-5-carboxy-5-(1,2,4,5,7,8-hexathiaspiro[2.5]octan-6-yl)pentyl]amino]-3-oxopropyl]-4-oxooctanedioic acid;molecular hydrogen?

(2R,7R)-7-[2-[4-[(17-carboxyheptadecanoylamino)methyl]cyclohexyl]-2-oxoethyl]-2-[3-[[(5S)-5-carboxy-5-(1,2,4,5,7,8-hexathiaspiro[2.5]octan-6-yl)pentyl]amino]-3-oxopropyl]-4-oxooctanedioic acid;molecular hydrogen has a molecular weight of 1041.52 g/mol, XLogP of 11.46, 39 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,7R)-7-[2-[4-[(17-carboxyheptadecanoylamino)methyl]cyclohexyl]-2-oxoethyl]-2-[3-[[(5S)-5-carboxy-5-(1,2,4,5,7,8-hexathiaspiro[2.5]octan-6-yl)pentyl]amino]-3-oxopropyl]-4-oxooctanedioic acid;molecular hydrogen is sourced from PubChem (CID 160726323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).