[5-[[(2S)-1-methoxy-5-[[(2R)-1-[(2-methoxy-2-oxoethyl)amino]-3-[[(2R)-3-[(2-methoxy-2-oxoethyl)amino]-2-[[(4S)-5-methoxy-5-oxo-4-(5-triphenylphosphaniumylpentanoylamino)pentanoyl]amino]-3-oxopropyl]disulfanyl]-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-5-oxopentyl]-triphenylphosphanium

C70H84N6O14P2S2+2 — CID 138532286

About [5-[[(2S)-1-methoxy-5-[[(2R)-1-[(2-methoxy-2-oxoethyl)amino]-3-[[(2R)-3-[(2-methoxy-2-oxoethyl)amino]-2-[[(4S)-5-methoxy-5-oxo-4-(5-triphenylphosphaniumylpentanoylamino)pentanoyl]amino]-3-oxopropyl]disulfanyl]-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-5-oxopentyl]-triphenylphosphanium

[5-[[(2S)-1-methoxy-5-[[(2R)-1-[(2-methoxy-2-oxoethyl)amino]-3-[[(2R)-3-[(2-methoxy-2-oxoethyl)amino]-2-[[(4S)-5-methoxy-5-oxo-4-(5-triphenylphosphaniumylpentanoylamino)pentanoyl]amino]-3-oxopropyl]disulfanyl]-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-5-oxopentyl]-triphenylphosphanium (PubChem CID 138532286) has the molecular formula C70H84N6O14P2S2+2 and a molecular weight of 1359.55 g/mol. Its IUPAC name is [5-[[(2S)-1-methoxy-5-[[(2R)-1-[(2-methoxy-2-oxoethyl)amino]-3-[[(2R)-3-[(2-methoxy-2-oxoethyl)amino]-2-[[(4S)-5-methoxy-5-oxo-4-(5-triphenylphosphaniumylpentanoylamino)pentanoyl]amino]-3-oxopropyl]disulfanyl]-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-5-oxopentyl]-triphenylphosphanium.

Molecular Properties

• Compound Name: [5-[[(2S)-1-methoxy-5-[[(2R)-1-[(2-methoxy-2-oxoethyl)amino]-3-[[(2R)-3-[(2-methoxy-2-oxoethyl)amino]-2-[[(4S)-5-methoxy-5-oxo-4-(5-triphenylphosphaniumylpentanoylamino)pentanoyl]amino]-3-oxopropyl]disulfanyl]-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-5-oxopentyl]-triphenylphosphanium
• PubChem CID: 138532286
• Molecular Formula: C70H84N6O14P2S2+2
• Molecular Weight: 1359.55 g/mol
• Exact Mass: 1358.50
• IUPAC Name: [5-[[(2S)-1-methoxy-5-[[(2R)-1-[(2-methoxy-2-oxoethyl)amino]-3-[[(2R)-3-[(2-methoxy-2-oxoethyl)amino]-2-[[(4S)-5-methoxy-5-oxo-4-(5-triphenylphosphaniumylpentanoylamino)pentanoyl]amino]-3-oxopropyl]disulfanyl]-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-5-oxopentyl]-triphenylphosphanium
• SMILES: COC(=O)CNC(=O)[C@H](CSSC[C@H](NC(=O)CC[C@H](NC(=O)CCCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1)C(=O)OC)C(=O)NCC(=O)OC)NC(=O)CC[C@H](NC(=O)CCCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1)C(=O)OC
• InChI: InChI=1S/C70H82N6O14P2S2/c1-87-65(81)47-71-67(83)59(75-63(79)43-41-57(69(85)89-3)73-61(77)39-23-25-45-91(51-27-11-5-12-28-51,52-29-13-6-14-30-52)53-31-15-7-16-32-53)49-93-94-50-60(68(84)72-48-66(82)88-2)76-64(80)44-42-58(70(86)90-4)74-62(78)40-24-26-46-92(54-33-17-8-18-34-54,55-35-19-9-20-36-55)56-37-21-10-22-38-56/h5-22,27-38,57-60H,23-26,39-50H2,1-4H3,(H4-2,71,72,73,74,75,76,77,78,79,80,83,84)/p+2/t57-,58-,59-,60-/m0/s1
• InChIKey: WMNXYWSXGCHFSD-YKDOIGRJSA-P
• XLogP: 5.12
• TPSA: 279.80 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 16
• Rotatable Bonds: 39
• Heavy Atoms: 94
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1359.55
LogP ≤ 5	5.12
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	16

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'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [5-[[(2S)-1-methoxy-5-[[(2R)-1-[(2-methoxy-2-oxoethyl)amino]-3-[[(2R)-3-[(2-methoxy-2-oxoethyl)amino]-2-[[(4S)-5-methoxy-5-oxo-4-(5-triphenylphosphaniumylpentanoylamino)pentanoyl]amino]-3-oxopropyl]disulfanyl]-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-5-oxopentyl]-triphenylphosphanium?

The IUPAC name of [5-[[(2S)-1-methoxy-5-[[(2R)-1-[(2-methoxy-2-oxoethyl)amino]-3-[[(2R)-3-[(2-methoxy-2-oxoethyl)amino]-2-[[(4S)-5-methoxy-5-oxo-4-(5-triphenylphosphaniumylpentanoylamino)pentanoyl]amino]-3-oxopropyl]disulfanyl]-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-5-oxopentyl]-triphenylphosphanium (CID 138532286) is [5-[[(2S)-1-methoxy-5-[[(2R)-1-[(2-methoxy-2-oxoethyl)amino]-3-[[(2R)-3-[(2-methoxy-2-oxoethyl)amino]-2-[[(4S)-5-methoxy-5-oxo-4-(5-triphenylphosphaniumylpentanoylamino)pentanoyl]amino]-3-oxopropyl]disulfanyl]-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-5-oxopentyl]-triphenylphosphanium.

What is the SMILES notation for [5-[[(2S)-1-methoxy-5-[[(2R)-1-[(2-methoxy-2-oxoethyl)amino]-3-[[(2R)-3-[(2-methoxy-2-oxoethyl)amino]-2-[[(4S)-5-methoxy-5-oxo-4-(5-triphenylphosphaniumylpentanoylamino)pentanoyl]amino]-3-oxopropyl]disulfanyl]-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-5-oxopentyl]-triphenylphosphanium?

The canonical SMILES for [5-[[(2S)-1-methoxy-5-[[(2R)-1-[(2-methoxy-2-oxoethyl)amino]-3-[[(2R)-3-[(2-methoxy-2-oxoethyl)amino]-2-[[(4S)-5-methoxy-5-oxo-4-(5-triphenylphosphaniumylpentanoylamino)pentanoyl]amino]-3-oxopropyl]disulfanyl]-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-5-oxopentyl]-triphenylphosphanium is COC(=O)CNC(=O)[C@H](CSSC[C@H](NC(=O)CC[C@H](NC(=O)CCCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1)C(=O)OC)C(=O)NCC(=O)OC)NC(=O)CC[C@H](NC(=O)CCCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1)C(=O)OC.

What is the InChIKey of [5-[[(2S)-1-methoxy-5-[[(2R)-1-[(2-methoxy-2-oxoethyl)amino]-3-[[(2R)-3-[(2-methoxy-2-oxoethyl)amino]-2-[[(4S)-5-methoxy-5-oxo-4-(5-triphenylphosphaniumylpentanoylamino)pentanoyl]amino]-3-oxopropyl]disulfanyl]-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-5-oxopentyl]-triphenylphosphanium?

The InChIKey is WMNXYWSXGCHFSD-YKDOIGRJSA-P. The full InChI is InChI=1S/C70H82N6O14P2S2/c1-87-65(81)47-71-67(83)59(75-63(79)43-41-57(69(85)89-3)73-61(77)39-23-25-45-91(51-27-11-5-12-28-51,52-29-13-6-14-30-52)53-31-15-7-16-32-53)49-93-94-50-60(68(84)72-48-66(82)88-2)76-64(80)44-42-58(70(86)90-4)74-62(78)40-24-26-46-92(54-33-17-8-18-34-54,55-35-19-9-20-36-55)56-37-21-10-22-38-56/h5-22,27-38,57-60H,23-26,39-50H2,1-4H3,(H4-2,71,72,73,74,75,76,77,78,79,80,83,84)/p+2/t57-,58-,59-,60-/m0/s1.

What are the key properties of [5-[[(2S)-1-methoxy-5-[[(2R)-1-[(2-methoxy-2-oxoethyl)amino]-3-[[(2R)-3-[(2-methoxy-2-oxoethyl)amino]-2-[[(4S)-5-methoxy-5-oxo-4-(5-triphenylphosphaniumylpentanoylamino)pentanoyl]amino]-3-oxopropyl]disulfanyl]-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-5-oxopentyl]-triphenylphosphanium?

[5-[[(2S)-1-methoxy-5-[[(2R)-1-[(2-methoxy-2-oxoethyl)amino]-3-[[(2R)-3-[(2-methoxy-2-oxoethyl)amino]-2-[[(4S)-5-methoxy-5-oxo-4-(5-triphenylphosphaniumylpentanoylamino)pentanoyl]amino]-3-oxopropyl]disulfanyl]-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-5-oxopentyl]-triphenylphosphanium has a molecular weight of 1359.55 g/mol, XLogP of 5.12, 39 rotatable bonds, 6 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for [5-[[(2S)-1-methoxy-5-[[(2R)-1-[(2-methoxy-2-oxoethyl)amino]-3-[[(2R)-3-[(2-methoxy-2-oxoethyl)amino]-2-[[(4S)-5-methoxy-5-oxo-4-(5-triphenylphosphaniumylpentanoylamino)pentanoyl]amino]-3-oxopropyl]disulfanyl]-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-5-oxopentyl]-triphenylphosphanium is sourced from PubChem (CID 138532286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).