[(2R)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-amino-4-methylpentanoyl]amino]hexanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-[[(2S,3R)-1-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-oxopropyl]phosphonic acid

C33H65N12O11P — CID 101009707

About [(2R)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-amino-4-methylpentanoyl]amino]hexanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-[[(2S,3R)-1-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-oxopropyl]phosphonic acid

[(2R)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-amino-4-methylpentanoyl]amino]hexanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-[[(2S,3R)-1-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-oxopropyl]phosphonic acid (PubChem CID 101009707) has the molecular formula C33H65N12O11P and a molecular weight of 836.93 g/mol. Its IUPAC name is [(2R)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-amino-4-methylpentanoyl]amino]hexanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-[[(2S,3R)-1-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-oxopropyl]phosphonic acid.

Molecular Properties

• Compound Name: [(2R)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-amino-4-methylpentanoyl]amino]hexanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-[[(2S,3R)-1-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-oxopropyl]phosphonic acid
• PubChem CID: 101009707
• Molecular Formula: C33H65N12O11P
• Molecular Weight: 836.93 g/mol
• Exact Mass: 836.46
• IUPAC Name: [(2R)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-amino-4-methylpentanoyl]amino]hexanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-[[(2S,3R)-1-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-oxopropyl]phosphonic acid
• SMILES: CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@H](CP(=O)(O)O)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](N)CC(C)C)[C@@H](C)O)C(=O)NCC(N)=O
• InChI: InChI=1S/C33H65N12O11P/c1-17(2)13-20(35)27(48)41-21(9-6-7-11-34)29(50)42-22(10-8-12-39-33(37)38)30(51)44-24(16-57(54,55)56)31(52)45-26(19(5)46)32(53)43-23(14-18(3)4)28(49)40-15-25(36)47/h17-24,26,46H,6-16,34-35H2,1-5H3,(H2,36,47)(H,40,49)(H,41,48)(H,42,50)(H,43,53)(H,44,51)(H,45,52)(H4,37,38,39)(H2,54,55,56)/t19-,20+,21+,22+,23+,24+,26+/m1/s1
• InChIKey: GZRVZACBQKIPNE-YVHUGQOKSA-N
• XLogP: -4.83
• TPSA: 411.89 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 12
• Rotatable Bonds: 28
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	836.93
LogP ≤ 5	-4.83
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	12

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'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-amino-4-methylpentanoyl]amino]hexanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-[[(2S,3R)-1-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-oxopropyl]phosphonic acid?

The IUPAC name of [(2R)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-amino-4-methylpentanoyl]amino]hexanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-[[(2S,3R)-1-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-oxopropyl]phosphonic acid (CID 101009707) is [(2R)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-amino-4-methylpentanoyl]amino]hexanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-[[(2S,3R)-1-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-oxopropyl]phosphonic acid.

What is the SMILES notation for [(2R)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-amino-4-methylpentanoyl]amino]hexanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-[[(2S,3R)-1-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-oxopropyl]phosphonic acid?

The canonical SMILES for [(2R)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-amino-4-methylpentanoyl]amino]hexanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-[[(2S,3R)-1-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-oxopropyl]phosphonic acid is CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@H](CP(=O)(O)O)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](N)CC(C)C)[C@@H](C)O)C(=O)NCC(N)=O.

What is the InChIKey of [(2R)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-amino-4-methylpentanoyl]amino]hexanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-[[(2S,3R)-1-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-oxopropyl]phosphonic acid?

The InChIKey is GZRVZACBQKIPNE-YVHUGQOKSA-N. The full InChI is InChI=1S/C33H65N12O11P/c1-17(2)13-20(35)27(48)41-21(9-6-7-11-34)29(50)42-22(10-8-12-39-33(37)38)30(51)44-24(16-57(54,55)56)31(52)45-26(19(5)46)32(53)43-23(14-18(3)4)28(49)40-15-25(36)47/h17-24,26,46H,6-16,34-35H2,1-5H3,(H2,36,47)(H,40,49)(H,41,48)(H,42,50)(H,43,53)(H,44,51)(H,45,52)(H4,37,38,39)(H2,54,55,56)/t19-,20+,21+,22+,23+,24+,26+/m1/s1.

What are the key properties of [(2R)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-amino-4-methylpentanoyl]amino]hexanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-[[(2S,3R)-1-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-oxopropyl]phosphonic acid?

[(2R)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-amino-4-methylpentanoyl]amino]hexanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-[[(2S,3R)-1-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-oxopropyl]phosphonic acid has a molecular weight of 836.93 g/mol, XLogP of -4.83, 28 rotatable bonds, 14 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-amino-4-methylpentanoyl]amino]hexanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-[[(2S,3R)-1-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-oxopropyl]phosphonic acid is sourced from PubChem (CID 101009707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).