(4R)-4-[[(2R)-2-[[(2R,3R)-2-[[(2R)-2-[[(2R)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylbutanoyl]amino]-5-[[(3R)-1-[(2R)-1-amino-1-oxopropan-2-yl]-5-oxopyrrolidin-3-yl]amino]-5-oxopentanoic acid

C36H57N11O11 — CID 67478149

About (4R)-4-[[(2R)-2-[[(2R,3R)-2-[[(2R)-2-[[(2R)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylbutanoyl]amino]-5-[[(3R)-1-[(2R)-1-amino-1-oxopropan-2-yl]-5-oxopyrrolidin-3-yl]amino]-5-oxopentanoic acid

(4R)-4-[[(2R)-2-[[(2R,3R)-2-[[(2R)-2-[[(2R)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylbutanoyl]amino]-5-[[(3R)-1-[(2R)-1-amino-1-oxopropan-2-yl]-5-oxopyrrolidin-3-yl]amino]-5-oxopentanoic acid (PubChem CID 67478149) has the molecular formula C36H57N11O11 and a molecular weight of 819.92 g/mol. Its IUPAC name is (4R)-4-[[(2R)-2-[[(2R,3R)-2-[[(2R)-2-[[(2R)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylbutanoyl]amino]-5-[[(3R)-1-[(2R)-1-amino-1-oxopropan-2-yl]-5-oxopyrrolidin-3-yl]amino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: (4R)-4-[[(2R)-2-[[(2R,3R)-2-[[(2R)-2-[[(2R)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylbutanoyl]amino]-5-[[(3R)-1-[(2R)-1-amino-1-oxopropan-2-yl]-5-oxopyrrolidin-3-yl]amino]-5-oxopentanoic acid
• PubChem CID: 67478149
• Molecular Formula: C36H57N11O11
• Molecular Weight: 819.92 g/mol
• Exact Mass: 819.42
• IUPAC Name: (4R)-4-[[(2R)-2-[[(2R,3R)-2-[[(2R)-2-[[(2R)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylbutanoyl]amino]-5-[[(3R)-1-[(2R)-1-amino-1-oxopropan-2-yl]-5-oxopyrrolidin-3-yl]amino]-5-oxopentanoic acid
• SMILES: CC(C)[C@@H](NC(=O)[C@H](NC(=O)[C@@H](Cc1ccc(O)cc1)NC(=O)[C@H](N)CCCN=C(N)N)[C@@H](C)O)C(=O)N[C@H](CCC(=O)O)C(=O)N[C@@H]1CC(=O)N([C@H](C)C(N)=O)C1
• InChI: InChI=1S/C36H57N11O11/c1-17(2)28(34(57)43-24(11-12-27(51)52)32(55)42-21-15-26(50)47(16-21)18(3)30(38)53)45-35(58)29(19(4)48)46-33(56)25(14-20-7-9-22(49)10-8-20)44-31(54)23(37)6-5-13-41-36(39)40/h7-10,17-19,21,23-25,28-29,48-49H,5-6,11-16,37H2,1-4H3,(H2,38,53)(H,42,55)(H,43,57)(H,44,54)(H,45,58)(H,46,56)(H,51,52)(H4,39,40,41)/t18-,19-,21-,23-,24-,25-,28-,29-/m1/s1
• InChIKey: XZIQRLUHQOMWTI-RUBGAHLZSA-N
• XLogP: -4.25
• TPSA: 377.08 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 12
• Rotatable Bonds: 23
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	819.92
LogP ≤ 5	-4.25
H-Bond Donors ≤ 5	12
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'}

Frequently Asked Questions

What is the IUPAC name of (4R)-4-[[(2R)-2-[[(2R,3R)-2-[[(2R)-2-[[(2R)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylbutanoyl]amino]-5-[[(3R)-1-[(2R)-1-amino-1-oxopropan-2-yl]-5-oxopyrrolidin-3-yl]amino]-5-oxopentanoic acid?

The IUPAC name of (4R)-4-[[(2R)-2-[[(2R,3R)-2-[[(2R)-2-[[(2R)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylbutanoyl]amino]-5-[[(3R)-1-[(2R)-1-amino-1-oxopropan-2-yl]-5-oxopyrrolidin-3-yl]amino]-5-oxopentanoic acid (CID 67478149) is (4R)-4-[[(2R)-2-[[(2R,3R)-2-[[(2R)-2-[[(2R)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylbutanoyl]amino]-5-[[(3R)-1-[(2R)-1-amino-1-oxopropan-2-yl]-5-oxopyrrolidin-3-yl]amino]-5-oxopentanoic acid.

What is the SMILES notation for (4R)-4-[[(2R)-2-[[(2R,3R)-2-[[(2R)-2-[[(2R)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylbutanoyl]amino]-5-[[(3R)-1-[(2R)-1-amino-1-oxopropan-2-yl]-5-oxopyrrolidin-3-yl]amino]-5-oxopentanoic acid?

The canonical SMILES for (4R)-4-[[(2R)-2-[[(2R,3R)-2-[[(2R)-2-[[(2R)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylbutanoyl]amino]-5-[[(3R)-1-[(2R)-1-amino-1-oxopropan-2-yl]-5-oxopyrrolidin-3-yl]amino]-5-oxopentanoic acid is CC(C)[C@@H](NC(=O)[C@H](NC(=O)[C@@H](Cc1ccc(O)cc1)NC(=O)[C@H](N)CCCN=C(N)N)[C@@H](C)O)C(=O)N[C@H](CCC(=O)O)C(=O)N[C@@H]1CC(=O)N([C@H](C)C(N)=O)C1.

What is the InChIKey of (4R)-4-[[(2R)-2-[[(2R,3R)-2-[[(2R)-2-[[(2R)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylbutanoyl]amino]-5-[[(3R)-1-[(2R)-1-amino-1-oxopropan-2-yl]-5-oxopyrrolidin-3-yl]amino]-5-oxopentanoic acid?

The InChIKey is XZIQRLUHQOMWTI-RUBGAHLZSA-N. The full InChI is InChI=1S/C36H57N11O11/c1-17(2)28(34(57)43-24(11-12-27(51)52)32(55)42-21-15-26(50)47(16-21)18(3)30(38)53)45-35(58)29(19(4)48)46-33(56)25(14-20-7-9-22(49)10-8-20)44-31(54)23(37)6-5-13-41-36(39)40/h7-10,17-19,21,23-25,28-29,48-49H,5-6,11-16,37H2,1-4H3,(H2,38,53)(H,42,55)(H,43,57)(H,44,54)(H,45,58)(H,46,56)(H,51,52)(H4,39,40,41)/t18-,19-,21-,23-,24-,25-,28-,29-/m1/s1.

What are the key properties of (4R)-4-[[(2R)-2-[[(2R,3R)-2-[[(2R)-2-[[(2R)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylbutanoyl]amino]-5-[[(3R)-1-[(2R)-1-amino-1-oxopropan-2-yl]-5-oxopyrrolidin-3-yl]amino]-5-oxopentanoic acid?

(4R)-4-[[(2R)-2-[[(2R,3R)-2-[[(2R)-2-[[(2R)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylbutanoyl]amino]-5-[[(3R)-1-[(2R)-1-amino-1-oxopropan-2-yl]-5-oxopyrrolidin-3-yl]amino]-5-oxopentanoic acid has a molecular weight of 819.92 g/mol, XLogP of -4.25, 23 rotatable bonds, 12 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (4R)-4-[[(2R)-2-[[(2R,3R)-2-[[(2R)-2-[[(2R)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylbutanoyl]amino]-5-[[(3R)-1-[(2R)-1-amino-1-oxopropan-2-yl]-5-oxopyrrolidin-3-yl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 67478149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).