2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[[1-[[1-[[1-[[1-[[1-[2-[(tert-butylamino)carbamoyloxy]ethyldisulfanyl]-3-carboxypropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-5-(carbamoylamino)-1-oxopentan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-5-oxopentanoic acid

C48H66N16O20S2 — CID 146656743

About 2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[[1-[[1-[[1-[[1-[[1-[2-[(tert-butylamino)carbamoyloxy]ethyldisulfanyl]-3-carboxypropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-5-(carbamoylamino)-1-oxopentan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-5-oxopentanoic acid

2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[[1-[[1-[[1-[[1-[[1-[2-[(tert-butylamino)carbamoyloxy]ethyldisulfanyl]-3-carboxypropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-5-(carbamoylamino)-1-oxopentan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-5-oxopentanoic acid (PubChem CID 146656743) has the molecular formula C48H66N16O20S2 and a molecular weight of 1251.28 g/mol. Its IUPAC name is 2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[[1-[[1-[[1-[[1-[[1-[2-[(tert-butylamino)carbamoyloxy]ethyldisulfanyl]-3-carboxypropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-5-(carbamoylamino)-1-oxopentan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: 2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[[1-[[1-[[1-[[1-[[1-[2-[(tert-butylamino)carbamoyloxy]ethyldisulfanyl]-3-carboxypropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-5-(carbamoylamino)-1-oxopentan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
• PubChem CID: 146656743
• Molecular Formula: C48H66N16O20S2
• Molecular Weight: 1251.28 g/mol
• Exact Mass: 1250.41
• IUPAC Name: 2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[[1-[[1-[[1-[[1-[[1-[2-[(tert-butylamino)carbamoyloxy]ethyldisulfanyl]-3-carboxypropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-5-(carbamoylamino)-1-oxopentan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
• SMILES: CC(C)(C)NNC(=O)OCCSSCC(CC(=O)O)NC(=O)C(CC(=O)O)NC(=O)C(CC(=O)O)NC(=O)C(CCCNC(N)=O)NC(=O)C(CC(=O)O)NC(=O)CCC(NC(=O)c1ccc(NCc2cnc3nc(N)[nH]c(=O)c3n2)cc1)C(=O)O
• InChI: InChI=1S/C48H66N16O20S2/c1-48(2,3)64-63-47(83)84-13-14-85-86-21-24(15-32(66)67)55-40(76)29(17-34(70)71)60-42(78)30(18-35(72)73)59-39(75)26(5-4-12-51-46(50)82)57-41(77)28(16-33(68)69)56-31(65)11-10-27(44(80)81)58-38(74)22-6-8-23(9-7-22)52-19-25-20-53-37-36(54-25)43(79)62-45(49)61-37/h6-9,20,24,26-30,52,64H,4-5,10-19,21H2,1-3H3,(H,55,76)(H,56,65)(H,57,77)(H,58,74)(H,59,75)(H,60,78)(H,63,83)(H,66,67)(H,68,69)(H,70,71)(H,72,73)(H,80,81)(H3,50,51,82)(H3,49,53,61,62,79)
• InChIKey: UVQUBXJYGDQUBR-UHFFFAOYSA-N
• XLogP: -2.95
• TPSA: 576.16 Ų
• H-Bond Donors: 18
• H-Bond Acceptors: 23
• Rotatable Bonds: 37
• Heavy Atoms: 86
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1251.28
LogP ≤ 5	-2.95
H-Bond Donors ≤ 5	18
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[[1-[[1-[[1-[[1-[[1-[2-[(tert-butylamino)carbamoyloxy]ethyldisulfanyl]-3-carboxypropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-5-(carbamoylamino)-1-oxopentan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-5-oxopentanoic acid?

The IUPAC name of 2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[[1-[[1-[[1-[[1-[[1-[2-[(tert-butylamino)carbamoyloxy]ethyldisulfanyl]-3-carboxypropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-5-(carbamoylamino)-1-oxopentan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-5-oxopentanoic acid (CID 146656743) is 2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[[1-[[1-[[1-[[1-[[1-[2-[(tert-butylamino)carbamoyloxy]ethyldisulfanyl]-3-carboxypropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-5-(carbamoylamino)-1-oxopentan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-5-oxopentanoic acid.

What is the SMILES notation for 2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[[1-[[1-[[1-[[1-[[1-[2-[(tert-butylamino)carbamoyloxy]ethyldisulfanyl]-3-carboxypropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-5-(carbamoylamino)-1-oxopentan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-5-oxopentanoic acid?

The canonical SMILES for 2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[[1-[[1-[[1-[[1-[[1-[2-[(tert-butylamino)carbamoyloxy]ethyldisulfanyl]-3-carboxypropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-5-(carbamoylamino)-1-oxopentan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-5-oxopentanoic acid is CC(C)(C)NNC(=O)OCCSSCC(CC(=O)O)NC(=O)C(CC(=O)O)NC(=O)C(CC(=O)O)NC(=O)C(CCCNC(N)=O)NC(=O)C(CC(=O)O)NC(=O)CCC(NC(=O)c1ccc(NCc2cnc3nc(N)[nH]c(=O)c3n2)cc1)C(=O)O.

What is the InChIKey of 2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[[1-[[1-[[1-[[1-[[1-[2-[(tert-butylamino)carbamoyloxy]ethyldisulfanyl]-3-carboxypropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-5-(carbamoylamino)-1-oxopentan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-5-oxopentanoic acid?

The InChIKey is UVQUBXJYGDQUBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H66N16O20S2/c1-48(2,3)64-63-47(83)84-13-14-85-86-21-24(15-32(66)67)55-40(76)29(17-34(70)71)60-42(78)30(18-35(72)73)59-39(75)26(5-4-12-51-46(50)82)57-41(77)28(16-33(68)69)56-31(65)11-10-27(44(80)81)58-38(74)22-6-8-23(9-7-22)52-19-25-20-53-37-36(54-25)43(79)62-45(49)61-37/h6-9,20,24,26-30,52,64H,4-5,10-19,21H2,1-3H3,(H,55,76)(H,56,65)(H,57,77)(H,58,74)(H,59,75)(H,60,78)(H,63,83)(H,66,67)(H,68,69)(H,70,71)(H,72,73)(H,80,81)(H3,50,51,82)(H3,49,53,61,62,79).

What are the key properties of 2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[[1-[[1-[[1-[[1-[[1-[2-[(tert-butylamino)carbamoyloxy]ethyldisulfanyl]-3-carboxypropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-5-(carbamoylamino)-1-oxopentan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-5-oxopentanoic acid?

2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[[1-[[1-[[1-[[1-[[1-[2-[(tert-butylamino)carbamoyloxy]ethyldisulfanyl]-3-carboxypropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-5-(carbamoylamino)-1-oxopentan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-5-oxopentanoic acid has a molecular weight of 1251.28 g/mol, XLogP of -2.95, 37 rotatable bonds, 18 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[[1-[[1-[[1-[[1-[[1-[2-[(tert-butylamino)carbamoyloxy]ethyldisulfanyl]-3-carboxypropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-5-(carbamoylamino)-1-oxopentan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 146656743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).