(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[(2-aminoacetyl)amino]-4-methylpentanoyl]amino]hexanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-oxobutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid

C39H67N15O10 — CID 71362625

About (2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[(2-aminoacetyl)amino]-4-methylpentanoyl]amino]hexanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-oxobutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid

(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[(2-aminoacetyl)amino]-4-methylpentanoyl]amino]hexanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-oxobutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid (PubChem CID 71362625) has the molecular formula C39H67N15O10 and a molecular weight of 906.06 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[(2-aminoacetyl)amino]-4-methylpentanoyl]amino]hexanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-oxobutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[(2-aminoacetyl)amino]-4-methylpentanoyl]amino]hexanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-oxobutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
• PubChem CID: 71362625
• Molecular Formula: C39H67N15O10
• Molecular Weight: 906.06 g/mol
• Exact Mass: 905.52
• IUPAC Name: (2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[(2-aminoacetyl)amino]-4-methylpentanoyl]amino]hexanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-oxobutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
• SMILES: CC(C)C[C@H](NC(=O)CN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O
• InChI: InChI=1S/C39H67N15O10/c1-21(2)17-27(49-31(57)20-41)35(61)51-24(7-3-4-14-40)32(58)50-25(8-5-15-47-38(43)44)33(59)53-28(19-30(42)56)36(62)52-26(9-6-16-48-39(45)46)34(60)54-29(37(63)64)18-22-10-12-23(55)13-11-22/h10-13,21,24-29,55H,3-9,14-20,40-41H2,1-2H3,(H2,42,56)(H,49,57)(H,50,58)(H,51,61)(H,52,62)(H,53,59)(H,54,60)(H,63,64)(H4,43,44,47)(H4,45,46,48)/t24-,25-,26-,27-,28-,29-/m0/s1
• InChIKey: LZGUNMJYZJMJHZ-AQRCPPRCSA-N
• XLogP: -4.96
• TPSA: 456.06 Ų
• H-Bond Donors: 15
• H-Bond Acceptors: 13
• Rotatable Bonds: 31
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	906.06
LogP ≤ 5	-4.96
H-Bond Donors ≤ 5	15
H-Bond Acceptors ≤ 10	13

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)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[(2-aminoacetyl)amino]-4-methylpentanoyl]amino]hexanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-oxobutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid?

The IUPAC name of (2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[(2-aminoacetyl)amino]-4-methylpentanoyl]amino]hexanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-oxobutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid (CID 71362625) is (2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[(2-aminoacetyl)amino]-4-methylpentanoyl]amino]hexanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-oxobutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid.

What is the SMILES notation for (2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[(2-aminoacetyl)amino]-4-methylpentanoyl]amino]hexanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-oxobutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid?

The canonical SMILES for (2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[(2-aminoacetyl)amino]-4-methylpentanoyl]amino]hexanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-oxobutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid is CC(C)C[C@H](NC(=O)CN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O.

What is the InChIKey of (2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[(2-aminoacetyl)amino]-4-methylpentanoyl]amino]hexanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-oxobutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid?

The InChIKey is LZGUNMJYZJMJHZ-AQRCPPRCSA-N. The full InChI is InChI=1S/C39H67N15O10/c1-21(2)17-27(49-31(57)20-41)35(61)51-24(7-3-4-14-40)32(58)50-25(8-5-15-47-38(43)44)33(59)53-28(19-30(42)56)36(62)52-26(9-6-16-48-39(45)46)34(60)54-29(37(63)64)18-22-10-12-23(55)13-11-22/h10-13,21,24-29,55H,3-9,14-20,40-41H2,1-2H3,(H2,42,56)(H,49,57)(H,50,58)(H,51,61)(H,52,62)(H,53,59)(H,54,60)(H,63,64)(H4,43,44,47)(H4,45,46,48)/t24-,25-,26-,27-,28-,29-/m0/s1.

What are the key properties of (2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[(2-aminoacetyl)amino]-4-methylpentanoyl]amino]hexanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-oxobutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid?

(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[(2-aminoacetyl)amino]-4-methylpentanoyl]amino]hexanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-oxobutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid has a molecular weight of 906.06 g/mol, XLogP of -4.96, 31 rotatable bonds, 15 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[(2-aminoacetyl)amino]-4-methylpentanoyl]amino]hexanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-oxobutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid is sourced from PubChem (CID 71362625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).