azane;(2S)-2-[[2-(carboxymethoxy)-4-[5-[[[(2R)-2-[(1R)-1-[formyl-[[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]-phenoxyphosphoryl]oxyamino]propyl]heptanoyl]amino]methylcarbamoyl]furan-2-yl]benzoyl]amino]butanedioic acid

C40H59N8O17P — CID 155543938

About azane;(2S)-2-[[2-(carboxymethoxy)-4-[5-[[[(2R)-2-[(1R)-1-[formyl-[[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]-phenoxyphosphoryl]oxyamino]propyl]heptanoyl]amino]methylcarbamoyl]furan-2-yl]benzoyl]amino]butanedioic acid

azane;(2S)-2-[[2-(carboxymethoxy)-4-[5-[[[(2R)-2-[(1R)-1-[formyl-[[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]-phenoxyphosphoryl]oxyamino]propyl]heptanoyl]amino]methylcarbamoyl]furan-2-yl]benzoyl]amino]butanedioic acid (PubChem CID 155543938) has the molecular formula C40H59N8O17P and a molecular weight of 954.92 g/mol. Its IUPAC name is azane;(2S)-2-[[2-(carboxymethoxy)-4-[5-[[[(2R)-2-[(1R)-1-[formyl-[[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]-phenoxyphosphoryl]oxyamino]propyl]heptanoyl]amino]methylcarbamoyl]furan-2-yl]benzoyl]amino]butanedioic acid.

Molecular Properties

• Compound Name: azane;(2S)-2-[[2-(carboxymethoxy)-4-[5-[[[(2R)-2-[(1R)-1-[formyl-[[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]-phenoxyphosphoryl]oxyamino]propyl]heptanoyl]amino]methylcarbamoyl]furan-2-yl]benzoyl]amino]butanedioic acid
• PubChem CID: 155543938
• Molecular Formula: C40H59N8O17P
• Molecular Weight: 954.92 g/mol
• Exact Mass: 954.37
• IUPAC Name: azane;(2S)-2-[[2-(carboxymethoxy)-4-[5-[[[(2R)-2-[(1R)-1-[formyl-[[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]-phenoxyphosphoryl]oxyamino]propyl]heptanoyl]amino]methylcarbamoyl]furan-2-yl]benzoyl]amino]butanedioic acid
• SMILES: CCCCCC(C(=O)NCNC(=O)c1ccc(-c2ccc(C(=O)N[C@@H](CC(=O)O)C(=O)O)c(OCC(=O)O)c2)o1)[C@@H](CC)N(C=O)OP(=O)(N[C@@H](C)C(=O)OC)Oc1ccccc1.N.N.N
• InChI: InChI=1S/C40H50N5O17P.3H3N/c1-5-7-9-14-27(30(6-2)45(23-46)62-63(57,44-24(3)40(56)58-4)61-26-12-10-8-11-13-26)36(51)41-22-42-38(53)32-18-17-31(60-32)25-15-16-28(33(19-25)59-21-35(49)50)37(52)43-29(39(54)55)20-34(47)48;;;/h8,10-13,15-19,23-24,27,29-30H,5-7,9,14,20-22H2,1-4H3,(H,41,51)(H,42,53)(H,43,52)(H,44,57)(H,47,48)(H,49,50)(H,54,55);3*1H3/t24-,27?,29-,30+,63?;;;/m0.../s1
• InChIKey: IGDMQCBIBDJECC-RJHUWRACSA-N
• XLogP: 4.06
• TPSA: 420.74 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 17
• Rotatable Bonds: 28
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	954.92
LogP ≤ 5	4.06
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of azane;(2S)-2-[[2-(carboxymethoxy)-4-[5-[[[(2R)-2-[(1R)-1-[formyl-[[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]-phenoxyphosphoryl]oxyamino]propyl]heptanoyl]amino]methylcarbamoyl]furan-2-yl]benzoyl]amino]butanedioic acid?

The IUPAC name of azane;(2S)-2-[[2-(carboxymethoxy)-4-[5-[[[(2R)-2-[(1R)-1-[formyl-[[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]-phenoxyphosphoryl]oxyamino]propyl]heptanoyl]amino]methylcarbamoyl]furan-2-yl]benzoyl]amino]butanedioic acid (CID 155543938) is azane;(2S)-2-[[2-(carboxymethoxy)-4-[5-[[[(2R)-2-[(1R)-1-[formyl-[[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]-phenoxyphosphoryl]oxyamino]propyl]heptanoyl]amino]methylcarbamoyl]furan-2-yl]benzoyl]amino]butanedioic acid.

What is the SMILES notation for azane;(2S)-2-[[2-(carboxymethoxy)-4-[5-[[[(2R)-2-[(1R)-1-[formyl-[[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]-phenoxyphosphoryl]oxyamino]propyl]heptanoyl]amino]methylcarbamoyl]furan-2-yl]benzoyl]amino]butanedioic acid?

The canonical SMILES for azane;(2S)-2-[[2-(carboxymethoxy)-4-[5-[[[(2R)-2-[(1R)-1-[formyl-[[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]-phenoxyphosphoryl]oxyamino]propyl]heptanoyl]amino]methylcarbamoyl]furan-2-yl]benzoyl]amino]butanedioic acid is CCCCCC(C(=O)NCNC(=O)c1ccc(-c2ccc(C(=O)N[C@@H](CC(=O)O)C(=O)O)c(OCC(=O)O)c2)o1)[C@@H](CC)N(C=O)OP(=O)(N[C@@H](C)C(=O)OC)Oc1ccccc1.N.N.N.

What is the InChIKey of azane;(2S)-2-[[2-(carboxymethoxy)-4-[5-[[[(2R)-2-[(1R)-1-[formyl-[[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]-phenoxyphosphoryl]oxyamino]propyl]heptanoyl]amino]methylcarbamoyl]furan-2-yl]benzoyl]amino]butanedioic acid?

The InChIKey is IGDMQCBIBDJECC-RJHUWRACSA-N. The full InChI is InChI=1S/C40H50N5O17P.3H3N/c1-5-7-9-14-27(30(6-2)45(23-46)62-63(57,44-24(3)40(56)58-4)61-26-12-10-8-11-13-26)36(51)41-22-42-38(53)32-18-17-31(60-32)25-15-16-28(33(19-25)59-21-35(49)50)37(52)43-29(39(54)55)20-34(47)48;;;/h8,10-13,15-19,23-24,27,29-30H,5-7,9,14,20-22H2,1-4H3,(H,41,51)(H,42,53)(H,43,52)(H,44,57)(H,47,48)(H,49,50)(H,54,55);3*1H3/t24-,27?,29-,30+,63?;;;/m0.../s1.

What are the key properties of azane;(2S)-2-[[2-(carboxymethoxy)-4-[5-[[[(2R)-2-[(1R)-1-[formyl-[[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]-phenoxyphosphoryl]oxyamino]propyl]heptanoyl]amino]methylcarbamoyl]furan-2-yl]benzoyl]amino]butanedioic acid?

azane;(2S)-2-[[2-(carboxymethoxy)-4-[5-[[[(2R)-2-[(1R)-1-[formyl-[[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]-phenoxyphosphoryl]oxyamino]propyl]heptanoyl]amino]methylcarbamoyl]furan-2-yl]benzoyl]amino]butanedioic acid has a molecular weight of 954.92 g/mol, XLogP of 4.06, 28 rotatable bonds, 10 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for azane;(2S)-2-[[2-(carboxymethoxy)-4-[5-[[[(2R)-2-[(1R)-1-[formyl-[[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]-phenoxyphosphoryl]oxyamino]propyl]heptanoyl]amino]methylcarbamoyl]furan-2-yl]benzoyl]amino]butanedioic acid is sourced from PubChem (CID 155543938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).