acetic acid;2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[[3-carboxy-1-[[2-[[2-[[2-[(1-carboxy-2-sulfanylethyl)amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid;methanol;2-propylguanidine

C41H61N15O18S — CID 144610464

About acetic acid;2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[[3-carboxy-1-[[2-[[2-[[2-[(1-carboxy-2-sulfanylethyl)amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid;methanol;2-propylguanidine

acetic acid;2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[[3-carboxy-1-[[2-[[2-[[2-[(1-carboxy-2-sulfanylethyl)amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid;methanol;2-propylguanidine (PubChem CID 144610464) has the molecular formula C41H61N15O18S and a molecular weight of 1084.09 g/mol. Its IUPAC name is acetic acid;2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[[3-carboxy-1-[[2-[[2-[[2-[(1-carboxy-2-sulfanylethyl)amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid;methanol;2-propylguanidine.

Molecular Properties

• Compound Name: acetic acid;2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[[3-carboxy-1-[[2-[[2-[[2-[(1-carboxy-2-sulfanylethyl)amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid;methanol;2-propylguanidine
• PubChem CID: 144610464
• Molecular Formula: C41H61N15O18S
• Molecular Weight: 1084.09 g/mol
• Exact Mass: 1083.40
• IUPAC Name: acetic acid;2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[[3-carboxy-1-[[2-[[2-[[2-[(1-carboxy-2-sulfanylethyl)amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid;methanol;2-propylguanidine
• SMILES: CC(=O)O.CC(=O)O.CCCN=C(N)N.CO.Nc1nc2ncc(CNc3ccc(C(=O)NC(CCC(=O)NC(CC(=O)O)C(=O)NCC(=O)NCC(=O)NCC(=O)NC(CS)C(=O)O)C(=O)O)cc3)nc2c(=O)[nH]1
• InChI: InChI=1S/C32H38N12O13S.C4H11N3.2C2H4O2.CH4O/c33-32-43-26-25(29(53)44-32)39-16(9-37-26)8-34-15-3-1-14(2-4-15)27(51)42-17(30(54)55)5-6-20(45)40-18(7-24(49)50)28(52)38-11-22(47)35-10-21(46)36-12-23(48)41-19(13-58)31(56)57;1-2-3-7-4(5)6;2*1-2(3)4;1-2/h1-4,9,17-19,34,58H,5-8,10-13H2,(H,35,47)(H,36,46)(H,38,52)(H,40,45)(H,41,48)(H,42,51)(H,49,50)(H,54,55)(H,56,57)(H3,33,37,43,44,53);2-3H2,1H3,(H4,5,6,7);2*1H3,(H,3,4);2H,1H3
• InChIKey: CQJJJUFLJBZMET-UHFFFAOYSA-N
• XLogP: -4.86
• TPSA: 555.31 Ų
• H-Bond Donors: 18
• H-Bond Acceptors: 20
• Rotatable Bonds: 24
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1084.09
LogP ≤ 5	-4.86
H-Bond Donors ≤ 5	18
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of acetic acid;2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[[3-carboxy-1-[[2-[[2-[[2-[(1-carboxy-2-sulfanylethyl)amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid;methanol;2-propylguanidine?

The IUPAC name of acetic acid;2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[[3-carboxy-1-[[2-[[2-[[2-[(1-carboxy-2-sulfanylethyl)amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid;methanol;2-propylguanidine (CID 144610464) is acetic acid;2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[[3-carboxy-1-[[2-[[2-[[2-[(1-carboxy-2-sulfanylethyl)amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid;methanol;2-propylguanidine.

What is the SMILES notation for acetic acid;2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[[3-carboxy-1-[[2-[[2-[[2-[(1-carboxy-2-sulfanylethyl)amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid;methanol;2-propylguanidine?

The canonical SMILES for acetic acid;2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[[3-carboxy-1-[[2-[[2-[[2-[(1-carboxy-2-sulfanylethyl)amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid;methanol;2-propylguanidine is CC(=O)O.CC(=O)O.CCCN=C(N)N.CO.Nc1nc2ncc(CNc3ccc(C(=O)NC(CCC(=O)NC(CC(=O)O)C(=O)NCC(=O)NCC(=O)NCC(=O)NC(CS)C(=O)O)C(=O)O)cc3)nc2c(=O)[nH]1.

What is the InChIKey of acetic acid;2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[[3-carboxy-1-[[2-[[2-[[2-[(1-carboxy-2-sulfanylethyl)amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid;methanol;2-propylguanidine?

The InChIKey is CQJJJUFLJBZMET-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H38N12O13S.C4H11N3.2C2H4O2.CH4O/c33-32-43-26-25(29(53)44-32)39-16(9-37-26)8-34-15-3-1-14(2-4-15)27(51)42-17(30(54)55)5-6-20(45)40-18(7-24(49)50)28(52)38-11-22(47)35-10-21(46)36-12-23(48)41-19(13-58)31(56)57;1-2-3-7-4(5)6;2*1-2(3)4;1-2/h1-4,9,17-19,34,58H,5-8,10-13H2,(H,35,47)(H,36,46)(H,38,52)(H,40,45)(H,41,48)(H,42,51)(H,49,50)(H,54,55)(H,56,57)(H3,33,37,43,44,53);2-3H2,1H3,(H4,5,6,7);2*1H3,(H,3,4);2H,1H3.

What are the key properties of acetic acid;2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[[3-carboxy-1-[[2-[[2-[[2-[(1-carboxy-2-sulfanylethyl)amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid;methanol;2-propylguanidine?

acetic acid;2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[[3-carboxy-1-[[2-[[2-[[2-[(1-carboxy-2-sulfanylethyl)amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid;methanol;2-propylguanidine has a molecular weight of 1084.09 g/mol, XLogP of -4.86, 24 rotatable bonds, 18 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for acetic acid;2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[[3-carboxy-1-[[2-[[2-[[2-[(1-carboxy-2-sulfanylethyl)amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid;methanol;2-propylguanidine is sourced from PubChem (CID 144610464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).