(2S)-1-[(2R)-2-amino-4-methylpentanoyl]-N-[(2S)-5-(diaminomethylideneamino)-1-oxo-1-[[3-oxo-6'-[[(2R)-pyrrolidine-2-carbonyl]amino]spiro[2-benzofuran-1,9'-xanthene]-3'-yl]amino]pentan-2-yl]pyrrolidine-2-carboxamide

C42H51N9O7 — CID 169450519

About (2S)-1-[(2R)-2-amino-4-methylpentanoyl]-N-[(2S)-5-(diaminomethylideneamino)-1-oxo-1-[[3-oxo-6'-[[(2R)-pyrrolidine-2-carbonyl]amino]spiro[2-benzofuran-1,9'-xanthene]-3'-yl]amino]pentan-2-yl]pyrrolidine-2-carboxamide

(2S)-1-[(2R)-2-amino-4-methylpentanoyl]-N-[(2S)-5-(diaminomethylideneamino)-1-oxo-1-[[3-oxo-6'-[[(2R)-pyrrolidine-2-carbonyl]amino]spiro[2-benzofuran-1,9'-xanthene]-3'-yl]amino]pentan-2-yl]pyrrolidine-2-carboxamide (PubChem CID 169450519) has the molecular formula C42H51N9O7 and a molecular weight of 793.93 g/mol. Its IUPAC name is (2S)-1-[(2R)-2-amino-4-methylpentanoyl]-N-[(2S)-5-(diaminomethylideneamino)-1-oxo-1-[[3-oxo-6'-[[(2R)-pyrrolidine-2-carbonyl]amino]spiro[2-benzofuran-1,9'-xanthene]-3'-yl]amino]pentan-2-yl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S)-1-[(2R)-2-amino-4-methylpentanoyl]-N-[(2S)-5-(diaminomethylideneamino)-1-oxo-1-[[3-oxo-6'-[[(2R)-pyrrolidine-2-carbonyl]amino]spiro[2-benzofuran-1,9'-xanthene]-3'-yl]amino]pentan-2-yl]pyrrolidine-2-carboxamide
• PubChem CID: 169450519
• Molecular Formula: C42H51N9O7
• Molecular Weight: 793.93 g/mol
• Exact Mass: 793.39
• IUPAC Name: (2S)-1-[(2R)-2-amino-4-methylpentanoyl]-N-[(2S)-5-(diaminomethylideneamino)-1-oxo-1-[[3-oxo-6'-[[(2R)-pyrrolidine-2-carbonyl]amino]spiro[2-benzofuran-1,9'-xanthene]-3'-yl]amino]pentan-2-yl]pyrrolidine-2-carboxamide
• SMILES: CC(C)C[C@@H](N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCN=C(N)N)C(=O)Nc1ccc2c(c1)Oc1cc(NC(=O)[C@H]3CCCN3)ccc1C21OC(=O)c2ccccc21
• InChI: InChI=1S/C42H51N9O7/c1-23(2)20-30(43)39(55)51-19-7-12-33(51)38(54)50-32(11-6-18-47-41(44)45)37(53)49-25-14-16-29-35(22-25)57-34-21-24(48-36(52)31-10-5-17-46-31)13-15-28(34)42(29)27-9-4-3-8-26(27)40(56)58-42/h3-4,8-9,13-16,21-23,30-33,46H,5-7,10-12,17-20,43H2,1-2H3,(H,48,52)(H,49,53)(H,50,54)(H4,44,45,47)/t30-,31-,32+,33+,42?/m1/s1
• InChIKey: PGPRTLJFNVZRGW-DLBULNJOSA-N
• XLogP: 2.79
• TPSA: 245.59 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	793.93
LogP ≤ 5	2.79
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2R)-2-amino-4-methylpentanoyl]-N-[(2S)-5-(diaminomethylideneamino)-1-oxo-1-[[3-oxo-6'-[[(2R)-pyrrolidine-2-carbonyl]amino]spiro[2-benzofuran-1,9'-xanthene]-3'-yl]amino]pentan-2-yl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S)-1-[(2R)-2-amino-4-methylpentanoyl]-N-[(2S)-5-(diaminomethylideneamino)-1-oxo-1-[[3-oxo-6'-[[(2R)-pyrrolidine-2-carbonyl]amino]spiro[2-benzofuran-1,9'-xanthene]-3'-yl]amino]pentan-2-yl]pyrrolidine-2-carboxamide (CID 169450519) is (2S)-1-[(2R)-2-amino-4-methylpentanoyl]-N-[(2S)-5-(diaminomethylideneamino)-1-oxo-1-[[3-oxo-6'-[[(2R)-pyrrolidine-2-carbonyl]amino]spiro[2-benzofuran-1,9'-xanthene]-3'-yl]amino]pentan-2-yl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S)-1-[(2R)-2-amino-4-methylpentanoyl]-N-[(2S)-5-(diaminomethylideneamino)-1-oxo-1-[[3-oxo-6'-[[(2R)-pyrrolidine-2-carbonyl]amino]spiro[2-benzofuran-1,9'-xanthene]-3'-yl]amino]pentan-2-yl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2S)-1-[(2R)-2-amino-4-methylpentanoyl]-N-[(2S)-5-(diaminomethylideneamino)-1-oxo-1-[[3-oxo-6'-[[(2R)-pyrrolidine-2-carbonyl]amino]spiro[2-benzofuran-1,9'-xanthene]-3'-yl]amino]pentan-2-yl]pyrrolidine-2-carboxamide is CC(C)C[C@@H](N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCN=C(N)N)C(=O)Nc1ccc2c(c1)Oc1cc(NC(=O)[C@H]3CCCN3)ccc1C21OC(=O)c2ccccc21.

What is the InChIKey of (2S)-1-[(2R)-2-amino-4-methylpentanoyl]-N-[(2S)-5-(diaminomethylideneamino)-1-oxo-1-[[3-oxo-6'-[[(2R)-pyrrolidine-2-carbonyl]amino]spiro[2-benzofuran-1,9'-xanthene]-3'-yl]amino]pentan-2-yl]pyrrolidine-2-carboxamide?

The InChIKey is PGPRTLJFNVZRGW-DLBULNJOSA-N. The full InChI is InChI=1S/C42H51N9O7/c1-23(2)20-30(43)39(55)51-19-7-12-33(51)38(54)50-32(11-6-18-47-41(44)45)37(53)49-25-14-16-29-35(22-25)57-34-21-24(48-36(52)31-10-5-17-46-31)13-15-28(34)42(29)27-9-4-3-8-26(27)40(56)58-42/h3-4,8-9,13-16,21-23,30-33,46H,5-7,10-12,17-20,43H2,1-2H3,(H,48,52)(H,49,53)(H,50,54)(H4,44,45,47)/t30-,31-,32+,33+,42?/m1/s1.

What are the key properties of (2S)-1-[(2R)-2-amino-4-methylpentanoyl]-N-[(2S)-5-(diaminomethylideneamino)-1-oxo-1-[[3-oxo-6'-[[(2R)-pyrrolidine-2-carbonyl]amino]spiro[2-benzofuran-1,9'-xanthene]-3'-yl]amino]pentan-2-yl]pyrrolidine-2-carboxamide?

(2S)-1-[(2R)-2-amino-4-methylpentanoyl]-N-[(2S)-5-(diaminomethylideneamino)-1-oxo-1-[[3-oxo-6'-[[(2R)-pyrrolidine-2-carbonyl]amino]spiro[2-benzofuran-1,9'-xanthene]-3'-yl]amino]pentan-2-yl]pyrrolidine-2-carboxamide has a molecular weight of 793.93 g/mol, XLogP of 2.79, 13 rotatable bonds, 7 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-[(2R)-2-amino-4-methylpentanoyl]-N-[(2S)-5-(diaminomethylideneamino)-1-oxo-1-[[3-oxo-6'-[[(2R)-pyrrolidine-2-carbonyl]amino]spiro[2-benzofuran-1,9'-xanthene]-3'-yl]amino]pentan-2-yl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 169450519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).