methyl (2S)-5-[[(2R)-1-methoxy-3-[[(2R)-3-methoxy-2-[[(4S)-5-methoxy-5-oxo-4-[(2,2,2-trifluoroacetyl)amino]pentanoyl]amino]-3-oxopropyl]disulfanyl]-1-oxopropan-2-yl]amino]-5-oxo-2-[(2,2,2-trifluoroacetyl)amino]pentanoate

C24H32F6N4O12S2 — CID 118855769

About methyl (2S)-5-[[(2R)-1-methoxy-3-[[(2R)-3-methoxy-2-[[(4S)-5-methoxy-5-oxo-4-[(2,2,2-trifluoroacetyl)amino]pentanoyl]amino]-3-oxopropyl]disulfanyl]-1-oxopropan-2-yl]amino]-5-oxo-2-[(2,2,2-trifluoroacetyl)amino]pentanoate

methyl (2S)-5-[[(2R)-1-methoxy-3-[[(2R)-3-methoxy-2-[[(4S)-5-methoxy-5-oxo-4-[(2,2,2-trifluoroacetyl)amino]pentanoyl]amino]-3-oxopropyl]disulfanyl]-1-oxopropan-2-yl]amino]-5-oxo-2-[(2,2,2-trifluoroacetyl)amino]pentanoate (PubChem CID 118855769) has the molecular formula C24H32F6N4O12S2 and a molecular weight of 746.66 g/mol. Its IUPAC name is methyl (2S)-5-[[(2R)-1-methoxy-3-[[(2R)-3-methoxy-2-[[(4S)-5-methoxy-5-oxo-4-[(2,2,2-trifluoroacetyl)amino]pentanoyl]amino]-3-oxopropyl]disulfanyl]-1-oxopropan-2-yl]amino]-5-oxo-2-[(2,2,2-trifluoroacetyl)amino]pentanoate.

Molecular Properties

• Compound Name: methyl (2S)-5-[[(2R)-1-methoxy-3-[[(2R)-3-methoxy-2-[[(4S)-5-methoxy-5-oxo-4-[(2,2,2-trifluoroacetyl)amino]pentanoyl]amino]-3-oxopropyl]disulfanyl]-1-oxopropan-2-yl]amino]-5-oxo-2-[(2,2,2-trifluoroacetyl)amino]pentanoate
• PubChem CID: 118855769
• Molecular Formula: C24H32F6N4O12S2
• Molecular Weight: 746.66 g/mol
• Exact Mass: 746.14
• IUPAC Name: methyl (2S)-5-[[(2R)-1-methoxy-3-[[(2R)-3-methoxy-2-[[(4S)-5-methoxy-5-oxo-4-[(2,2,2-trifluoroacetyl)amino]pentanoyl]amino]-3-oxopropyl]disulfanyl]-1-oxopropan-2-yl]amino]-5-oxo-2-[(2,2,2-trifluoroacetyl)amino]pentanoate
• SMILES: COC(=O)[C@H](CSSC[C@H](NC(=O)CC[C@H](NC(=O)C(F)(F)F)C(=O)OC)C(=O)OC)NC(=O)CC[C@H](NC(=O)C(F)(F)F)C(=O)OC
• InChI: InChI=1S/C24H32F6N4O12S2/c1-43-17(37)11(33-21(41)23(25,26)27)5-7-15(35)31-13(19(39)45-3)9-47-48-10-14(20(40)46-4)32-16(36)8-6-12(18(38)44-2)34-22(42)24(28,29)30/h11-14H,5-10H2,1-4H3,(H,31,35)(H,32,36)(H,33,41)(H,34,42)/t11-,12-,13-,14-/m0/s1
• InChIKey: UDYHWGWMOFJMBU-XUXIUFHCSA-N
• XLogP: -0.32
• TPSA: 221.60 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 19
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	746.66
LogP ≤ 5	-0.32
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-5-[[(2R)-1-methoxy-3-[[(2R)-3-methoxy-2-[[(4S)-5-methoxy-5-oxo-4-[(2,2,2-trifluoroacetyl)amino]pentanoyl]amino]-3-oxopropyl]disulfanyl]-1-oxopropan-2-yl]amino]-5-oxo-2-[(2,2,2-trifluoroacetyl)amino]pentanoate?

The IUPAC name of methyl (2S)-5-[[(2R)-1-methoxy-3-[[(2R)-3-methoxy-2-[[(4S)-5-methoxy-5-oxo-4-[(2,2,2-trifluoroacetyl)amino]pentanoyl]amino]-3-oxopropyl]disulfanyl]-1-oxopropan-2-yl]amino]-5-oxo-2-[(2,2,2-trifluoroacetyl)amino]pentanoate (CID 118855769) is methyl (2S)-5-[[(2R)-1-methoxy-3-[[(2R)-3-methoxy-2-[[(4S)-5-methoxy-5-oxo-4-[(2,2,2-trifluoroacetyl)amino]pentanoyl]amino]-3-oxopropyl]disulfanyl]-1-oxopropan-2-yl]amino]-5-oxo-2-[(2,2,2-trifluoroacetyl)amino]pentanoate.

What is the SMILES notation for methyl (2S)-5-[[(2R)-1-methoxy-3-[[(2R)-3-methoxy-2-[[(4S)-5-methoxy-5-oxo-4-[(2,2,2-trifluoroacetyl)amino]pentanoyl]amino]-3-oxopropyl]disulfanyl]-1-oxopropan-2-yl]amino]-5-oxo-2-[(2,2,2-trifluoroacetyl)amino]pentanoate?

The canonical SMILES for methyl (2S)-5-[[(2R)-1-methoxy-3-[[(2R)-3-methoxy-2-[[(4S)-5-methoxy-5-oxo-4-[(2,2,2-trifluoroacetyl)amino]pentanoyl]amino]-3-oxopropyl]disulfanyl]-1-oxopropan-2-yl]amino]-5-oxo-2-[(2,2,2-trifluoroacetyl)amino]pentanoate is COC(=O)[C@H](CSSC[C@H](NC(=O)CC[C@H](NC(=O)C(F)(F)F)C(=O)OC)C(=O)OC)NC(=O)CC[C@H](NC(=O)C(F)(F)F)C(=O)OC.

What is the InChIKey of methyl (2S)-5-[[(2R)-1-methoxy-3-[[(2R)-3-methoxy-2-[[(4S)-5-methoxy-5-oxo-4-[(2,2,2-trifluoroacetyl)amino]pentanoyl]amino]-3-oxopropyl]disulfanyl]-1-oxopropan-2-yl]amino]-5-oxo-2-[(2,2,2-trifluoroacetyl)amino]pentanoate?

The InChIKey is UDYHWGWMOFJMBU-XUXIUFHCSA-N. The full InChI is InChI=1S/C24H32F6N4O12S2/c1-43-17(37)11(33-21(41)23(25,26)27)5-7-15(35)31-13(19(39)45-3)9-47-48-10-14(20(40)46-4)32-16(36)8-6-12(18(38)44-2)34-22(42)24(28,29)30/h11-14H,5-10H2,1-4H3,(H,31,35)(H,32,36)(H,33,41)(H,34,42)/t11-,12-,13-,14-/m0/s1.

What are the key properties of methyl (2S)-5-[[(2R)-1-methoxy-3-[[(2R)-3-methoxy-2-[[(4S)-5-methoxy-5-oxo-4-[(2,2,2-trifluoroacetyl)amino]pentanoyl]amino]-3-oxopropyl]disulfanyl]-1-oxopropan-2-yl]amino]-5-oxo-2-[(2,2,2-trifluoroacetyl)amino]pentanoate?

methyl (2S)-5-[[(2R)-1-methoxy-3-[[(2R)-3-methoxy-2-[[(4S)-5-methoxy-5-oxo-4-[(2,2,2-trifluoroacetyl)amino]pentanoyl]amino]-3-oxopropyl]disulfanyl]-1-oxopropan-2-yl]amino]-5-oxo-2-[(2,2,2-trifluoroacetyl)amino]pentanoate has a molecular weight of 746.66 g/mol, XLogP of -0.32, 19 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S)-5-[[(2R)-1-methoxy-3-[[(2R)-3-methoxy-2-[[(4S)-5-methoxy-5-oxo-4-[(2,2,2-trifluoroacetyl)amino]pentanoyl]amino]-3-oxopropyl]disulfanyl]-1-oxopropan-2-yl]amino]-5-oxo-2-[(2,2,2-trifluoroacetyl)amino]pentanoate is sourced from PubChem (CID 118855769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).