(2R)-N-[(2S,3S,4S)-7-(diaminomethylideneamino)-2,3-dihydroxy-1-[[(1S)-1-[(3S)-8-hydroxy-1-oxo-3,4-dihydroisochromen-3-yl]-3-methylbutyl]amino]-1-oxoheptan-4-yl]-2-(5-methylhexanoylamino)butanediamide

C33H53N7O9 — CID 53356524

About (2R)-N-[(2S,3S,4S)-7-(diaminomethylideneamino)-2,3-dihydroxy-1-[[(1S)-1-[(3S)-8-hydroxy-1-oxo-3,4-dihydroisochromen-3-yl]-3-methylbutyl]amino]-1-oxoheptan-4-yl]-2-(5-methylhexanoylamino)butanediamide

(2R)-N-[(2S,3S,4S)-7-(diaminomethylideneamino)-2,3-dihydroxy-1-[[(1S)-1-[(3S)-8-hydroxy-1-oxo-3,4-dihydroisochromen-3-yl]-3-methylbutyl]amino]-1-oxoheptan-4-yl]-2-(5-methylhexanoylamino)butanediamide (PubChem CID 53356524) has the molecular formula C33H53N7O9 and a molecular weight of 691.83 g/mol. Its IUPAC name is (2R)-N-[(2S,3S,4S)-7-(diaminomethylideneamino)-2,3-dihydroxy-1-[[(1S)-1-[(3S)-8-hydroxy-1-oxo-3,4-dihydroisochromen-3-yl]-3-methylbutyl]amino]-1-oxoheptan-4-yl]-2-(5-methylhexanoylamino)butanediamide.

Molecular Properties

• Compound Name: (2R)-N-[(2S,3S,4S)-7-(diaminomethylideneamino)-2,3-dihydroxy-1-[[(1S)-1-[(3S)-8-hydroxy-1-oxo-3,4-dihydroisochromen-3-yl]-3-methylbutyl]amino]-1-oxoheptan-4-yl]-2-(5-methylhexanoylamino)butanediamide
• PubChem CID: 53356524
• Molecular Formula: C33H53N7O9
• Molecular Weight: 691.83 g/mol
• Exact Mass: 691.39
• IUPAC Name: (2R)-N-[(2S,3S,4S)-7-(diaminomethylideneamino)-2,3-dihydroxy-1-[[(1S)-1-[(3S)-8-hydroxy-1-oxo-3,4-dihydroisochromen-3-yl]-3-methylbutyl]amino]-1-oxoheptan-4-yl]-2-(5-methylhexanoylamino)butanediamide
• SMILES: CC(C)CCCC(=O)N[C@H](CC(N)=O)C(=O)N[C@@H](CCCN=C(N)N)[C@H](O)[C@H](O)C(=O)N[C@@H](CC(C)C)[C@@H]1Cc2cccc(O)c2C(=O)O1
• InChI: InChI=1S/C33H53N7O9/c1-17(2)8-5-12-26(43)38-22(16-25(34)42)30(46)39-20(10-7-13-37-33(35)36)28(44)29(45)31(47)40-21(14-18(3)4)24-15-19-9-6-11-23(41)27(19)32(48)49-24/h6,9,11,17-18,20-22,24,28-29,41,44-45H,5,7-8,10,12-16H2,1-4H3,(H2,34,42)(H,38,43)(H,39,46)(H,40,47)(H4,35,36,37)/t20-,21-,22+,24-,28-,29-/m0/s1
• InChIKey: PXHQOGXBLLMAOT-XJRLJLAASA-N
• XLogP: -0.55
• TPSA: 281.78 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 10
• Rotatable Bonds: 20
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	691.83
LogP ≤ 5	-0.55
H-Bond Donors ≤ 5	9
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 (2R)-N-[(2S,3S,4S)-7-(diaminomethylideneamino)-2,3-dihydroxy-1-[[(1S)-1-[(3S)-8-hydroxy-1-oxo-3,4-dihydroisochromen-3-yl]-3-methylbutyl]amino]-1-oxoheptan-4-yl]-2-(5-methylhexanoylamino)butanediamide?

The IUPAC name of (2R)-N-[(2S,3S,4S)-7-(diaminomethylideneamino)-2,3-dihydroxy-1-[[(1S)-1-[(3S)-8-hydroxy-1-oxo-3,4-dihydroisochromen-3-yl]-3-methylbutyl]amino]-1-oxoheptan-4-yl]-2-(5-methylhexanoylamino)butanediamide (CID 53356524) is (2R)-N-[(2S,3S,4S)-7-(diaminomethylideneamino)-2,3-dihydroxy-1-[[(1S)-1-[(3S)-8-hydroxy-1-oxo-3,4-dihydroisochromen-3-yl]-3-methylbutyl]amino]-1-oxoheptan-4-yl]-2-(5-methylhexanoylamino)butanediamide.

What is the SMILES notation for (2R)-N-[(2S,3S,4S)-7-(diaminomethylideneamino)-2,3-dihydroxy-1-[[(1S)-1-[(3S)-8-hydroxy-1-oxo-3,4-dihydroisochromen-3-yl]-3-methylbutyl]amino]-1-oxoheptan-4-yl]-2-(5-methylhexanoylamino)butanediamide?

The canonical SMILES for (2R)-N-[(2S,3S,4S)-7-(diaminomethylideneamino)-2,3-dihydroxy-1-[[(1S)-1-[(3S)-8-hydroxy-1-oxo-3,4-dihydroisochromen-3-yl]-3-methylbutyl]amino]-1-oxoheptan-4-yl]-2-(5-methylhexanoylamino)butanediamide is CC(C)CCCC(=O)N[C@H](CC(N)=O)C(=O)N[C@@H](CCCN=C(N)N)[C@H](O)[C@H](O)C(=O)N[C@@H](CC(C)C)[C@@H]1Cc2cccc(O)c2C(=O)O1.

What is the InChIKey of (2R)-N-[(2S,3S,4S)-7-(diaminomethylideneamino)-2,3-dihydroxy-1-[[(1S)-1-[(3S)-8-hydroxy-1-oxo-3,4-dihydroisochromen-3-yl]-3-methylbutyl]amino]-1-oxoheptan-4-yl]-2-(5-methylhexanoylamino)butanediamide?

The InChIKey is PXHQOGXBLLMAOT-XJRLJLAASA-N. The full InChI is InChI=1S/C33H53N7O9/c1-17(2)8-5-12-26(43)38-22(16-25(34)42)30(46)39-20(10-7-13-37-33(35)36)28(44)29(45)31(47)40-21(14-18(3)4)24-15-19-9-6-11-23(41)27(19)32(48)49-24/h6,9,11,17-18,20-22,24,28-29,41,44-45H,5,7-8,10,12-16H2,1-4H3,(H2,34,42)(H,38,43)(H,39,46)(H,40,47)(H4,35,36,37)/t20-,21-,22+,24-,28-,29-/m0/s1.

What are the key properties of (2R)-N-[(2S,3S,4S)-7-(diaminomethylideneamino)-2,3-dihydroxy-1-[[(1S)-1-[(3S)-8-hydroxy-1-oxo-3,4-dihydroisochromen-3-yl]-3-methylbutyl]amino]-1-oxoheptan-4-yl]-2-(5-methylhexanoylamino)butanediamide?

(2R)-N-[(2S,3S,4S)-7-(diaminomethylideneamino)-2,3-dihydroxy-1-[[(1S)-1-[(3S)-8-hydroxy-1-oxo-3,4-dihydroisochromen-3-yl]-3-methylbutyl]amino]-1-oxoheptan-4-yl]-2-(5-methylhexanoylamino)butanediamide has a molecular weight of 691.83 g/mol, XLogP of -0.55, 20 rotatable bonds, 9 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-N-[(2S,3S,4S)-7-(diaminomethylideneamino)-2,3-dihydroxy-1-[[(1S)-1-[(3S)-8-hydroxy-1-oxo-3,4-dihydroisochromen-3-yl]-3-methylbutyl]amino]-1-oxoheptan-4-yl]-2-(5-methylhexanoylamino)butanediamide is sourced from PubChem (CID 53356524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).