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

C32H63N12O11P — CID 101009705

About [(2R)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-amino-4-methylpentanoyl]amino]hexanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-[[(2S)-1-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-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)-1-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-oxopropyl]phosphonic acid (PubChem CID 101009705) has the molecular formula C32H63N12O11P and a molecular weight of 822.90 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)-1-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-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)-1-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-oxopropyl]phosphonic acid
• PubChem CID: 101009705
• Molecular Formula: C32H63N12O11P
• Molecular Weight: 822.90 g/mol
• Exact Mass: 822.45
• IUPAC Name: [(2R)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-amino-4-methylpentanoyl]amino]hexanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-[[(2S)-1-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-oxopropyl]phosphonic acid
• SMILES: CC(C)C[C@H](NC(=O)[C@H](CO)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(=O)NCC(N)=O
• InChI: InChI=1S/C32H63N12O11P/c1-17(2)12-19(34)26(47)40-20(8-5-6-10-33)28(49)41-21(9-7-11-38-32(36)37)29(50)44-24(16-56(53,54)55)31(52)43-23(15-45)30(51)42-22(13-18(3)4)27(48)39-14-25(35)46/h17-24,45H,5-16,33-34H2,1-4H3,(H2,35,46)(H,39,48)(H,40,47)(H,41,49)(H,42,51)(H,43,52)(H,44,50)(H4,36,37,38)(H2,53,54,55)/t19-,20-,21-,22-,23-,24-/m0/s1
• InChIKey: RBBXEQJMXTULNJ-BTNSXGMBSA-N
• XLogP: -5.22
• TPSA: 411.89 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 12
• Rotatable Bonds: 28
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	822.90
LogP ≤ 5	-5.22
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)-1-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-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)-1-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-oxopropyl]phosphonic acid (CID 101009705) is [(2R)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-amino-4-methylpentanoyl]amino]hexanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-[[(2S)-1-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-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)-1-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-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)-1-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-oxopropyl]phosphonic acid is CC(C)C[C@H](NC(=O)[C@H](CO)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(=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)-1-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-oxopropyl]phosphonic acid?

The InChIKey is RBBXEQJMXTULNJ-BTNSXGMBSA-N. The full InChI is InChI=1S/C32H63N12O11P/c1-17(2)12-19(34)26(47)40-20(8-5-6-10-33)28(49)41-21(9-7-11-38-32(36)37)29(50)44-24(16-56(53,54)55)31(52)43-23(15-45)30(51)42-22(13-18(3)4)27(48)39-14-25(35)46/h17-24,45H,5-16,33-34H2,1-4H3,(H2,35,46)(H,39,48)(H,40,47)(H,41,49)(H,42,51)(H,43,52)(H,44,50)(H4,36,37,38)(H2,53,54,55)/t19-,20-,21-,22-,23-,24-/m0/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)-1-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-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)-1-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-oxopropyl]phosphonic acid has a molecular weight of 822.90 g/mol, XLogP of -5.22, 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)-1-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-oxopropyl]phosphonic acid is sourced from PubChem (CID 101009705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).