(2S)-5-amino-2-[[[(2S)-2-carboxy-2-[[4-[[6-[6-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]hexanoylamino]hexanoylamino]methyl]benzoyl]amino]ethoxy]-hydroxyphosphoryl]amino]-5-oxopentanoic acid

C38H59N8O13PS — CID 89075247

About (2S)-5-amino-2-[[[(2S)-2-carboxy-2-[[4-[[6-[6-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]hexanoylamino]hexanoylamino]methyl]benzoyl]amino]ethoxy]-hydroxyphosphoryl]amino]-5-oxopentanoic acid

(2S)-5-amino-2-[[[(2S)-2-carboxy-2-[[4-[[6-[6-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]hexanoylamino]hexanoylamino]methyl]benzoyl]amino]ethoxy]-hydroxyphosphoryl]amino]-5-oxopentanoic acid (PubChem CID 89075247) has the molecular formula C38H59N8O13PS and a molecular weight of 898.97 g/mol. Its IUPAC name is (2S)-5-amino-2-[[[(2S)-2-carboxy-2-[[4-[[6-[6-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]hexanoylamino]hexanoylamino]methyl]benzoyl]amino]ethoxy]-hydroxyphosphoryl]amino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: (2S)-5-amino-2-[[[(2S)-2-carboxy-2-[[4-[[6-[6-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]hexanoylamino]hexanoylamino]methyl]benzoyl]amino]ethoxy]-hydroxyphosphoryl]amino]-5-oxopentanoic acid
• PubChem CID: 89075247
• Molecular Formula: C38H59N8O13PS
• Molecular Weight: 898.97 g/mol
• Exact Mass: 898.37
• IUPAC Name: (2S)-5-amino-2-[[[(2S)-2-carboxy-2-[[4-[[6-[6-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]hexanoylamino]hexanoylamino]methyl]benzoyl]amino]ethoxy]-hydroxyphosphoryl]amino]-5-oxopentanoic acid
• SMILES: NC(=O)CC[C@H](NP(=O)(O)OC[C@H](NC(=O)c1ccc(CNC(=O)CCCCCNC(=O)CCCCCNC(=O)CCCCC2SCC3NC(=O)NC32)cc1)C(=O)O)C(=O)O
• InChI: InChI=1S/C38H59N8O13PS/c39-30(47)18-17-26(36(52)53)46-60(57,58)59-22-27(37(54)55)43-35(51)25-15-13-24(14-16-25)21-42-33(50)11-4-2-8-19-40-31(48)10-3-1-7-20-41-32(49)12-6-5-9-29-34-28(23-61-29)44-38(56)45-34/h13-16,26-29,34H,1-12,17-23H2,(H2,39,47)(H,40,48)(H,41,49)(H,42,50)(H,43,51)(H,52,53)(H,54,55)(H2,44,45,56)(H2,46,57,58)/t26-,27-,28?,29?,34?/m0/s1
• InChIKey: OGIMFLAQSFMHCU-VPIPZMFPSA-N
• XLogP: 0.99
• TPSA: 333.78 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 11
• Rotatable Bonds: 31
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	898.97
LogP ≤ 5	0.99
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-5-amino-2-[[[(2S)-2-carboxy-2-[[4-[[6-[6-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]hexanoylamino]hexanoylamino]methyl]benzoyl]amino]ethoxy]-hydroxyphosphoryl]amino]-5-oxopentanoic acid?

The IUPAC name of (2S)-5-amino-2-[[[(2S)-2-carboxy-2-[[4-[[6-[6-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]hexanoylamino]hexanoylamino]methyl]benzoyl]amino]ethoxy]-hydroxyphosphoryl]amino]-5-oxopentanoic acid (CID 89075247) is (2S)-5-amino-2-[[[(2S)-2-carboxy-2-[[4-[[6-[6-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]hexanoylamino]hexanoylamino]methyl]benzoyl]amino]ethoxy]-hydroxyphosphoryl]amino]-5-oxopentanoic acid.

What is the SMILES notation for (2S)-5-amino-2-[[[(2S)-2-carboxy-2-[[4-[[6-[6-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]hexanoylamino]hexanoylamino]methyl]benzoyl]amino]ethoxy]-hydroxyphosphoryl]amino]-5-oxopentanoic acid?

The canonical SMILES for (2S)-5-amino-2-[[[(2S)-2-carboxy-2-[[4-[[6-[6-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]hexanoylamino]hexanoylamino]methyl]benzoyl]amino]ethoxy]-hydroxyphosphoryl]amino]-5-oxopentanoic acid is NC(=O)CC[C@H](NP(=O)(O)OC[C@H](NC(=O)c1ccc(CNC(=O)CCCCCNC(=O)CCCCCNC(=O)CCCCC2SCC3NC(=O)NC32)cc1)C(=O)O)C(=O)O.

What is the InChIKey of (2S)-5-amino-2-[[[(2S)-2-carboxy-2-[[4-[[6-[6-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]hexanoylamino]hexanoylamino]methyl]benzoyl]amino]ethoxy]-hydroxyphosphoryl]amino]-5-oxopentanoic acid?

The InChIKey is OGIMFLAQSFMHCU-VPIPZMFPSA-N. The full InChI is InChI=1S/C38H59N8O13PS/c39-30(47)18-17-26(36(52)53)46-60(57,58)59-22-27(37(54)55)43-35(51)25-15-13-24(14-16-25)21-42-33(50)11-4-2-8-19-40-31(48)10-3-1-7-20-41-32(49)12-6-5-9-29-34-28(23-61-29)44-38(56)45-34/h13-16,26-29,34H,1-12,17-23H2,(H2,39,47)(H,40,48)(H,41,49)(H,42,50)(H,43,51)(H,52,53)(H,54,55)(H2,44,45,56)(H2,46,57,58)/t26-,27-,28?,29?,34?/m0/s1.

What are the key properties of (2S)-5-amino-2-[[[(2S)-2-carboxy-2-[[4-[[6-[6-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]hexanoylamino]hexanoylamino]methyl]benzoyl]amino]ethoxy]-hydroxyphosphoryl]amino]-5-oxopentanoic acid?

(2S)-5-amino-2-[[[(2S)-2-carboxy-2-[[4-[[6-[6-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]hexanoylamino]hexanoylamino]methyl]benzoyl]amino]ethoxy]-hydroxyphosphoryl]amino]-5-oxopentanoic acid has a molecular weight of 898.97 g/mol, XLogP of 0.99, 31 rotatable bonds, 11 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-5-amino-2-[[[(2S)-2-carboxy-2-[[4-[[6-[6-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]hexanoylamino]hexanoylamino]methyl]benzoyl]amino]ethoxy]-hydroxyphosphoryl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 89075247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).