(2R,7S)-2-[3-[[(1S)-1-carboxy-4-[[(5S)-5-carboxyhexyl]amino]-4-oxobutyl]amino]-3-oxopropyl]-7-(17-carboxyheptadecanoylamino)-4-oxooctanedioic acid;tris((methyldisulfanyl)methane)

C47H87N3O14S6 — CID 161446209

About (2R,7S)-2-[3-[[(1S)-1-carboxy-4-[[(5S)-5-carboxyhexyl]amino]-4-oxobutyl]amino]-3-oxopropyl]-7-(17-carboxyheptadecanoylamino)-4-oxooctanedioic acid;tris((methyldisulfanyl)methane)

(2R,7S)-2-[3-[[(1S)-1-carboxy-4-[[(5S)-5-carboxyhexyl]amino]-4-oxobutyl]amino]-3-oxopropyl]-7-(17-carboxyheptadecanoylamino)-4-oxooctanedioic acid;tris((methyldisulfanyl)methane) (PubChem CID 161446209) has the molecular formula C47H87N3O14S6 and a molecular weight of 1110.62 g/mol. Its IUPAC name is (2R,7S)-2-[3-[[(1S)-1-carboxy-4-[[(5S)-5-carboxyhexyl]amino]-4-oxobutyl]amino]-3-oxopropyl]-7-(17-carboxyheptadecanoylamino)-4-oxooctanedioic acid;tris((methyldisulfanyl)methane).

Molecular Properties

• Compound Name: (2R,7S)-2-[3-[[(1S)-1-carboxy-4-[[(5S)-5-carboxyhexyl]amino]-4-oxobutyl]amino]-3-oxopropyl]-7-(17-carboxyheptadecanoylamino)-4-oxooctanedioic acid;tris((methyldisulfanyl)methane)
• PubChem CID: 161446209
• Molecular Formula: C47H87N3O14S6
• Molecular Weight: 1110.62 g/mol
• Exact Mass: 1109.45
• IUPAC Name: (2R,7S)-2-[3-[[(1S)-1-carboxy-4-[[(5S)-5-carboxyhexyl]amino]-4-oxobutyl]amino]-3-oxopropyl]-7-(17-carboxyheptadecanoylamino)-4-oxooctanedioic acid;tris((methyldisulfanyl)methane)
• SMILES: CSSC.CSSC.CSSC.C[C@@H](CCCCNC(=O)CC[C@H](NC(=O)CC[C@H](CC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCCCCCC(=O)O)C(=O)O)C(=O)O)C(=O)O)C(=O)O
• InChI: InChI=1S/C41H69N3O14.3C2H6S2/c1-29(38(51)52)18-16-17-27-42-34(46)26-24-33(41(57)58)44-36(48)25-21-30(39(53)54)28-31(45)22-23-32(40(55)56)43-35(47)19-14-12-10-8-6-4-2-3-5-7-9-11-13-15-20-37(49)50;3*1-3-4-2/h29-30,32-33H,2-28H2,1H3,(H,42,46)(H,43,47)(H,44,48)(H,49,50)(H,51,52)(H,53,54)(H,55,56)(H,57,58);3*1-2H3/t29-,30+,32-,33-;;;/m0.../s1
• InChIKey: VZXQPVAPJIZZSY-MFCDTPRLSA-N
• XLogP: 10.34
• TPSA: 290.87 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 15
• Rotatable Bonds: 42
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1110.62
LogP ≤ 5	10.34
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R,7S)-2-[3-[[(1S)-1-carboxy-4-[[(5S)-5-carboxyhexyl]amino]-4-oxobutyl]amino]-3-oxopropyl]-7-(17-carboxyheptadecanoylamino)-4-oxooctanedioic acid;tris((methyldisulfanyl)methane)?

The IUPAC name of (2R,7S)-2-[3-[[(1S)-1-carboxy-4-[[(5S)-5-carboxyhexyl]amino]-4-oxobutyl]amino]-3-oxopropyl]-7-(17-carboxyheptadecanoylamino)-4-oxooctanedioic acid;tris((methyldisulfanyl)methane) (CID 161446209) is (2R,7S)-2-[3-[[(1S)-1-carboxy-4-[[(5S)-5-carboxyhexyl]amino]-4-oxobutyl]amino]-3-oxopropyl]-7-(17-carboxyheptadecanoylamino)-4-oxooctanedioic acid;tris((methyldisulfanyl)methane).

What is the SMILES notation for (2R,7S)-2-[3-[[(1S)-1-carboxy-4-[[(5S)-5-carboxyhexyl]amino]-4-oxobutyl]amino]-3-oxopropyl]-7-(17-carboxyheptadecanoylamino)-4-oxooctanedioic acid;tris((methyldisulfanyl)methane)?

The canonical SMILES for (2R,7S)-2-[3-[[(1S)-1-carboxy-4-[[(5S)-5-carboxyhexyl]amino]-4-oxobutyl]amino]-3-oxopropyl]-7-(17-carboxyheptadecanoylamino)-4-oxooctanedioic acid;tris((methyldisulfanyl)methane) is CSSC.CSSC.CSSC.C[C@@H](CCCCNC(=O)CC[C@H](NC(=O)CC[C@H](CC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCCCCCC(=O)O)C(=O)O)C(=O)O)C(=O)O)C(=O)O.

What is the InChIKey of (2R,7S)-2-[3-[[(1S)-1-carboxy-4-[[(5S)-5-carboxyhexyl]amino]-4-oxobutyl]amino]-3-oxopropyl]-7-(17-carboxyheptadecanoylamino)-4-oxooctanedioic acid;tris((methyldisulfanyl)methane)?

The InChIKey is VZXQPVAPJIZZSY-MFCDTPRLSA-N. The full InChI is InChI=1S/C41H69N3O14.3C2H6S2/c1-29(38(51)52)18-16-17-27-42-34(46)26-24-33(41(57)58)44-36(48)25-21-30(39(53)54)28-31(45)22-23-32(40(55)56)43-35(47)19-14-12-10-8-6-4-2-3-5-7-9-11-13-15-20-37(49)50;3*1-3-4-2/h29-30,32-33H,2-28H2,1H3,(H,42,46)(H,43,47)(H,44,48)(H,49,50)(H,51,52)(H,53,54)(H,55,56)(H,57,58);3*1-2H3/t29-,30+,32-,33-;;;/m0.../s1.

What are the key properties of (2R,7S)-2-[3-[[(1S)-1-carboxy-4-[[(5S)-5-carboxyhexyl]amino]-4-oxobutyl]amino]-3-oxopropyl]-7-(17-carboxyheptadecanoylamino)-4-oxooctanedioic acid;tris((methyldisulfanyl)methane)?

(2R,7S)-2-[3-[[(1S)-1-carboxy-4-[[(5S)-5-carboxyhexyl]amino]-4-oxobutyl]amino]-3-oxopropyl]-7-(17-carboxyheptadecanoylamino)-4-oxooctanedioic acid;tris((methyldisulfanyl)methane) has a molecular weight of 1110.62 g/mol, XLogP of 10.34, 42 rotatable bonds, 8 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,7S)-2-[3-[[(1S)-1-carboxy-4-[[(5S)-5-carboxyhexyl]amino]-4-oxobutyl]amino]-3-oxopropyl]-7-(17-carboxyheptadecanoylamino)-4-oxooctanedioic acid;tris((methyldisulfanyl)methane) is sourced from PubChem (CID 161446209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).