[(2R,3S,6S)-6-[[(2R,5S)-5-[[(2S)-1-[3-[2-[2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]ethoxy]ethoxy]propanoyl]pyrrolidine-2-carbonyl]amino]-2-(1H-imidazol-5-ylmethyl)-7-methyl-4-oxooctanoyl]amino]-3-carbamoyl-7-hydroxy-5-oxoheptan-2-yl] 2-thiophen-2-ylethyl hydrogen phosphate

C42H67N8O14PS2 — CID 159046029

About [(2R,3S,6S)-6-[[(2R,5S)-5-[[(2S)-1-[3-[2-[2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]ethoxy]ethoxy]propanoyl]pyrrolidine-2-carbonyl]amino]-2-(1H-imidazol-5-ylmethyl)-7-methyl-4-oxooctanoyl]amino]-3-carbamoyl-7-hydroxy-5-oxoheptan-2-yl] 2-thiophen-2-ylethyl hydrogen phosphate

[(2R,3S,6S)-6-[[(2R,5S)-5-[[(2S)-1-[3-[2-[2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]ethoxy]ethoxy]propanoyl]pyrrolidine-2-carbonyl]amino]-2-(1H-imidazol-5-ylmethyl)-7-methyl-4-oxooctanoyl]amino]-3-carbamoyl-7-hydroxy-5-oxoheptan-2-yl] 2-thiophen-2-ylethyl hydrogen phosphate (PubChem CID 159046029) has the molecular formula C42H67N8O14PS2 and a molecular weight of 1003.15 g/mol. Its IUPAC name is [(2R,3S,6S)-6-[[(2R,5S)-5-[[(2S)-1-[3-[2-[2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]ethoxy]ethoxy]propanoyl]pyrrolidine-2-carbonyl]amino]-2-(1H-imidazol-5-ylmethyl)-7-methyl-4-oxooctanoyl]amino]-3-carbamoyl-7-hydroxy-5-oxoheptan-2-yl] 2-thiophen-2-ylethyl hydrogen phosphate.

Molecular Properties

• Compound Name: [(2R,3S,6S)-6-[[(2R,5S)-5-[[(2S)-1-[3-[2-[2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]ethoxy]ethoxy]propanoyl]pyrrolidine-2-carbonyl]amino]-2-(1H-imidazol-5-ylmethyl)-7-methyl-4-oxooctanoyl]amino]-3-carbamoyl-7-hydroxy-5-oxoheptan-2-yl] 2-thiophen-2-ylethyl hydrogen phosphate
• PubChem CID: 159046029
• Molecular Formula: C42H67N8O14PS2
• Molecular Weight: 1003.15 g/mol
• Exact Mass: 1002.40
• IUPAC Name: [(2R,3S,6S)-6-[[(2R,5S)-5-[[(2S)-1-[3-[2-[2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]ethoxy]ethoxy]propanoyl]pyrrolidine-2-carbonyl]amino]-2-(1H-imidazol-5-ylmethyl)-7-methyl-4-oxooctanoyl]amino]-3-carbamoyl-7-hydroxy-5-oxoheptan-2-yl] 2-thiophen-2-ylethyl hydrogen phosphate
• SMILES: CC(C)C[C@H](NC(=O)[C@@H]1CCCN1C(=O)CCOCCOCCNC(=O)[C@@H](N)CS)C(=O)C[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CO)C(=O)C[C@H](C(N)=O)[C@@H](C)OP(=O)(O)OCCc1cccs1
• InChI: InChI=1S/C42H67N8O14PS2/c1-26(2)18-33(48-42(58)35-7-4-11-50(35)38(54)9-12-61-15-16-62-14-10-46-41(57)32(43)24-66)36(52)20-28(19-29-22-45-25-47-29)40(56)49-34(23-51)37(53)21-31(39(44)55)27(3)64-65(59,60)63-13-8-30-6-5-17-67-30/h5-6,17,22,25-28,31-35,51,66H,4,7-16,18-21,23-24,43H2,1-3H3,(H2,44,55)(H,45,47)(H,46,57)(H,48,58)(H,49,56)(H,59,60)/t27-,28-,31+,32+,33+,34+,35+/m1/s1
• InChIKey: XJJUKVLMLKTSQP-VQNDMPRLSA-N
• XLogP: 0.21
• TPSA: 333.99 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 17
• Rotatable Bonds: 34
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1003.15
LogP ≤ 5	0.21
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,6S)-6-[[(2R,5S)-5-[[(2S)-1-[3-[2-[2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]ethoxy]ethoxy]propanoyl]pyrrolidine-2-carbonyl]amino]-2-(1H-imidazol-5-ylmethyl)-7-methyl-4-oxooctanoyl]amino]-3-carbamoyl-7-hydroxy-5-oxoheptan-2-yl] 2-thiophen-2-ylethyl hydrogen phosphate?

The IUPAC name of [(2R,3S,6S)-6-[[(2R,5S)-5-[[(2S)-1-[3-[2-[2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]ethoxy]ethoxy]propanoyl]pyrrolidine-2-carbonyl]amino]-2-(1H-imidazol-5-ylmethyl)-7-methyl-4-oxooctanoyl]amino]-3-carbamoyl-7-hydroxy-5-oxoheptan-2-yl] 2-thiophen-2-ylethyl hydrogen phosphate (CID 159046029) is [(2R,3S,6S)-6-[[(2R,5S)-5-[[(2S)-1-[3-[2-[2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]ethoxy]ethoxy]propanoyl]pyrrolidine-2-carbonyl]amino]-2-(1H-imidazol-5-ylmethyl)-7-methyl-4-oxooctanoyl]amino]-3-carbamoyl-7-hydroxy-5-oxoheptan-2-yl] 2-thiophen-2-ylethyl hydrogen phosphate.

What is the SMILES notation for [(2R,3S,6S)-6-[[(2R,5S)-5-[[(2S)-1-[3-[2-[2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]ethoxy]ethoxy]propanoyl]pyrrolidine-2-carbonyl]amino]-2-(1H-imidazol-5-ylmethyl)-7-methyl-4-oxooctanoyl]amino]-3-carbamoyl-7-hydroxy-5-oxoheptan-2-yl] 2-thiophen-2-ylethyl hydrogen phosphate?

The canonical SMILES for [(2R,3S,6S)-6-[[(2R,5S)-5-[[(2S)-1-[3-[2-[2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]ethoxy]ethoxy]propanoyl]pyrrolidine-2-carbonyl]amino]-2-(1H-imidazol-5-ylmethyl)-7-methyl-4-oxooctanoyl]amino]-3-carbamoyl-7-hydroxy-5-oxoheptan-2-yl] 2-thiophen-2-ylethyl hydrogen phosphate is CC(C)C[C@H](NC(=O)[C@@H]1CCCN1C(=O)CCOCCOCCNC(=O)[C@@H](N)CS)C(=O)C[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CO)C(=O)C[C@H](C(N)=O)[C@@H](C)OP(=O)(O)OCCc1cccs1.

What is the InChIKey of [(2R,3S,6S)-6-[[(2R,5S)-5-[[(2S)-1-[3-[2-[2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]ethoxy]ethoxy]propanoyl]pyrrolidine-2-carbonyl]amino]-2-(1H-imidazol-5-ylmethyl)-7-methyl-4-oxooctanoyl]amino]-3-carbamoyl-7-hydroxy-5-oxoheptan-2-yl] 2-thiophen-2-ylethyl hydrogen phosphate?

The InChIKey is XJJUKVLMLKTSQP-VQNDMPRLSA-N. The full InChI is InChI=1S/C42H67N8O14PS2/c1-26(2)18-33(48-42(58)35-7-4-11-50(35)38(54)9-12-61-15-16-62-14-10-46-41(57)32(43)24-66)36(52)20-28(19-29-22-45-25-47-29)40(56)49-34(23-51)37(53)21-31(39(44)55)27(3)64-65(59,60)63-13-8-30-6-5-17-67-30/h5-6,17,22,25-28,31-35,51,66H,4,7-16,18-21,23-24,43H2,1-3H3,(H2,44,55)(H,45,47)(H,46,57)(H,48,58)(H,49,56)(H,59,60)/t27-,28-,31+,32+,33+,34+,35+/m1/s1.

What are the key properties of [(2R,3S,6S)-6-[[(2R,5S)-5-[[(2S)-1-[3-[2-[2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]ethoxy]ethoxy]propanoyl]pyrrolidine-2-carbonyl]amino]-2-(1H-imidazol-5-ylmethyl)-7-methyl-4-oxooctanoyl]amino]-3-carbamoyl-7-hydroxy-5-oxoheptan-2-yl] 2-thiophen-2-ylethyl hydrogen phosphate?

[(2R,3S,6S)-6-[[(2R,5S)-5-[[(2S)-1-[3-[2-[2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]ethoxy]ethoxy]propanoyl]pyrrolidine-2-carbonyl]amino]-2-(1H-imidazol-5-ylmethyl)-7-methyl-4-oxooctanoyl]amino]-3-carbamoyl-7-hydroxy-5-oxoheptan-2-yl] 2-thiophen-2-ylethyl hydrogen phosphate has a molecular weight of 1003.15 g/mol, XLogP of 0.21, 34 rotatable bonds, 9 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,6S)-6-[[(2R,5S)-5-[[(2S)-1-[3-[2-[2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]ethoxy]ethoxy]propanoyl]pyrrolidine-2-carbonyl]amino]-2-(1H-imidazol-5-ylmethyl)-7-methyl-4-oxooctanoyl]amino]-3-carbamoyl-7-hydroxy-5-oxoheptan-2-yl] 2-thiophen-2-ylethyl hydrogen phosphate is sourced from PubChem (CID 159046029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).