(3R)-3-[[(4R)-4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]pentanoyl]amino]-4-[[(2R)-1-[[1-[[(2R)-1-[[1-[[(2R)-5-azidopentan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-4-oxobutanoic acid

C44H56N16O18 — CID 155021118

About (3R)-3-[[(4R)-4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]pentanoyl]amino]-4-[[(2R)-1-[[1-[[(2R)-1-[[1-[[(2R)-5-azidopentan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-4-oxobutanoic acid

(3R)-3-[[(4R)-4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]pentanoyl]amino]-4-[[(2R)-1-[[1-[[(2R)-1-[[1-[[(2R)-5-azidopentan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-4-oxobutanoic acid (PubChem CID 155021118) has the molecular formula C44H56N16O18 and a molecular weight of 1097.03 g/mol. Its IUPAC name is (3R)-3-[[(4R)-4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]pentanoyl]amino]-4-[[(2R)-1-[[1-[[(2R)-1-[[1-[[(2R)-5-azidopentan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: (3R)-3-[[(4R)-4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]pentanoyl]amino]-4-[[(2R)-1-[[1-[[(2R)-1-[[1-[[(2R)-5-azidopentan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
• PubChem CID: 155021118
• Molecular Formula: C44H56N16O18
• Molecular Weight: 1097.03 g/mol
• Exact Mass: 1096.40
• IUPAC Name: (3R)-3-[[(4R)-4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]pentanoyl]amino]-4-[[(2R)-1-[[1-[[(2R)-1-[[1-[[(2R)-5-azidopentan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
• SMILES: C[C@H](CCC(=O)N[C@H](CC(=O)O)C(=O)N[C@H](CC(=O)O)C(=O)NC(CC(=O)O)C(=O)N[C@H](CC(=O)O)C(=O)NC(CC(=O)O)C(=O)N[C@H](C)CCCN=[N+]=[N-])NC(=O)c1ccc(NCc2cnc3nc(N)[nH]c(=O)c3n2)cc1
• InChI: InChI=1S/C44H56N16O18/c1-19(4-3-11-49-60-46)51-38(73)25(13-31(64)65)54-40(75)27(15-33(68)69)56-42(77)28(16-34(70)71)57-41(76)26(14-32(66)67)55-39(74)24(12-30(62)63)53-29(61)10-5-20(2)50-37(72)21-6-8-22(9-7-21)47-17-23-18-48-36-35(52-23)43(78)59-44(45)58-36/h6-9,18-20,24-28,47H,3-5,10-17H2,1-2H3,(H,50,72)(H,51,73)(H,53,61)(H,54,75)(H,55,74)(H,56,77)(H,57,76)(H,62,63)(H,64,65)(H,66,67)(H,68,69)(H,70,71)(H3,45,48,58,59,78)/t19-,20-,24-,25?,26-,27-,28?/m1/s1
• InChIKey: DVWDYFCMPQGOHE-AFFYGSEESA-N
• XLogP: -2.80
• TPSA: 548.54 Ų
• H-Bond Donors: 15
• H-Bond Acceptors: 19
• Rotatable Bonds: 33
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1097.03
LogP ≤ 5	-2.80
H-Bond Donors ≤ 5	15
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[[(4R)-4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]pentanoyl]amino]-4-[[(2R)-1-[[1-[[(2R)-1-[[1-[[(2R)-5-azidopentan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-4-oxobutanoic acid?

The IUPAC name of (3R)-3-[[(4R)-4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]pentanoyl]amino]-4-[[(2R)-1-[[1-[[(2R)-1-[[1-[[(2R)-5-azidopentan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-4-oxobutanoic acid (CID 155021118) is (3R)-3-[[(4R)-4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]pentanoyl]amino]-4-[[(2R)-1-[[1-[[(2R)-1-[[1-[[(2R)-5-azidopentan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-4-oxobutanoic acid.

What is the SMILES notation for (3R)-3-[[(4R)-4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]pentanoyl]amino]-4-[[(2R)-1-[[1-[[(2R)-1-[[1-[[(2R)-5-azidopentan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-4-oxobutanoic acid?

The canonical SMILES for (3R)-3-[[(4R)-4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]pentanoyl]amino]-4-[[(2R)-1-[[1-[[(2R)-1-[[1-[[(2R)-5-azidopentan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-4-oxobutanoic acid is C[C@H](CCC(=O)N[C@H](CC(=O)O)C(=O)N[C@H](CC(=O)O)C(=O)NC(CC(=O)O)C(=O)N[C@H](CC(=O)O)C(=O)NC(CC(=O)O)C(=O)N[C@H](C)CCCN=[N+]=[N-])NC(=O)c1ccc(NCc2cnc3nc(N)[nH]c(=O)c3n2)cc1.

What is the InChIKey of (3R)-3-[[(4R)-4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]pentanoyl]amino]-4-[[(2R)-1-[[1-[[(2R)-1-[[1-[[(2R)-5-azidopentan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-4-oxobutanoic acid?

The InChIKey is DVWDYFCMPQGOHE-AFFYGSEESA-N. The full InChI is InChI=1S/C44H56N16O18/c1-19(4-3-11-49-60-46)51-38(73)25(13-31(64)65)54-40(75)27(15-33(68)69)56-42(77)28(16-34(70)71)57-41(76)26(14-32(66)67)55-39(74)24(12-30(62)63)53-29(61)10-5-20(2)50-37(72)21-6-8-22(9-7-21)47-17-23-18-48-36-35(52-23)43(78)59-44(45)58-36/h6-9,18-20,24-28,47H,3-5,10-17H2,1-2H3,(H,50,72)(H,51,73)(H,53,61)(H,54,75)(H,55,74)(H,56,77)(H,57,76)(H,62,63)(H,64,65)(H,66,67)(H,68,69)(H,70,71)(H3,45,48,58,59,78)/t19-,20-,24-,25?,26-,27-,28?/m1/s1.

What are the key properties of (3R)-3-[[(4R)-4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]pentanoyl]amino]-4-[[(2R)-1-[[1-[[(2R)-1-[[1-[[(2R)-5-azidopentan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-4-oxobutanoic acid?

(3R)-3-[[(4R)-4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]pentanoyl]amino]-4-[[(2R)-1-[[1-[[(2R)-1-[[1-[[(2R)-5-azidopentan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-4-oxobutanoic acid has a molecular weight of 1097.03 g/mol, XLogP of -2.80, 33 rotatable bonds, 15 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-3-[[(4R)-4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]pentanoyl]amino]-4-[[(2R)-1-[[1-[[(2R)-1-[[1-[[(2R)-5-azidopentan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 155021118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).