acetic acid;(E,2R)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[[(2R)-3-carboxy-1-[[1-[[3-carboxy-1-[[2-[(1-carboxy-2-sulfanylethyl)amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]hept-5-enoic acid

C42H57N15O16S — CID 144610516

About acetic acid;(E,2R)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[[(2R)-3-carboxy-1-[[1-[[3-carboxy-1-[[2-[(1-carboxy-2-sulfanylethyl)amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]hept-5-enoic acid

acetic acid;(E,2R)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[[(2R)-3-carboxy-1-[[1-[[3-carboxy-1-[[2-[(1-carboxy-2-sulfanylethyl)amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]hept-5-enoic acid (PubChem CID 144610516) has the molecular formula C42H57N15O16S and a molecular weight of 1060.07 g/mol. Its IUPAC name is acetic acid;(E,2R)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[[(2R)-3-carboxy-1-[[1-[[3-carboxy-1-[[2-[(1-carboxy-2-sulfanylethyl)amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]hept-5-enoic acid.

Molecular Properties

• Compound Name: acetic acid;(E,2R)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[[(2R)-3-carboxy-1-[[1-[[3-carboxy-1-[[2-[(1-carboxy-2-sulfanylethyl)amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]hept-5-enoic acid
• PubChem CID: 144610516
• Molecular Formula: C42H57N15O16S
• Molecular Weight: 1060.07 g/mol
• Exact Mass: 1059.38
• IUPAC Name: acetic acid;(E,2R)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[[(2R)-3-carboxy-1-[[1-[[3-carboxy-1-[[2-[(1-carboxy-2-sulfanylethyl)amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]hept-5-enoic acid
• SMILES: C/C=C(\CC[C@@H](NC(=O)c1ccc(NCc2cnc3nc(N)[nH]c(=O)c3n2)cc1)C(=O)O)N[C@H](CC(=O)O)C(=O)NC(CCCN=C(N)N)C(=O)NC(CC(=O)O)C(=O)NCC(=O)NC(CS)C(=O)O.CC(=O)O
• InChI: InChI=1S/C40H53N15O14S.C2H4O2/c1-2-19(9-10-23(37(66)67)52-32(61)18-5-7-20(8-6-18)45-14-21-15-46-31-30(49-21)36(65)55-40(43)54-31)48-25(13-29(59)60)35(64)51-22(4-3-11-44-39(41)42)34(63)53-24(12-28(57)58)33(62)47-16-27(56)50-26(17-70)38(68)69;1-2(3)4/h2,5-8,15,22-26,45,48,70H,3-4,9-14,16-17H2,1H3,(H,47,62)(H,50,56)(H,51,64)(H,52,61)(H,53,63)(H,57,58)(H,59,60)(H,66,67)(H,68,69)(H4,41,42,44)(H3,43,46,54,55,65);1H3,(H,3,4)/b19-2+;/t22?,23-,24?,25-,26?;/m1./s1
• InChIKey: PHNMPLAWHIIKFY-UNGGITJJSA-N
• XLogP: -3.59
• TPSA: 518.01 Ų
• H-Bond Donors: 17
• H-Bond Acceptors: 19
• Rotatable Bonds: 29
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1060.07
LogP ≤ 5	-3.59
H-Bond Donors ≤ 5	17
H-Bond Acceptors ≤ 10	19

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'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of acetic acid;(E,2R)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[[(2R)-3-carboxy-1-[[1-[[3-carboxy-1-[[2-[(1-carboxy-2-sulfanylethyl)amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]hept-5-enoic acid?

The IUPAC name of acetic acid;(E,2R)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[[(2R)-3-carboxy-1-[[1-[[3-carboxy-1-[[2-[(1-carboxy-2-sulfanylethyl)amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]hept-5-enoic acid (CID 144610516) is acetic acid;(E,2R)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[[(2R)-3-carboxy-1-[[1-[[3-carboxy-1-[[2-[(1-carboxy-2-sulfanylethyl)amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]hept-5-enoic acid.

What is the SMILES notation for acetic acid;(E,2R)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[[(2R)-3-carboxy-1-[[1-[[3-carboxy-1-[[2-[(1-carboxy-2-sulfanylethyl)amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]hept-5-enoic acid?

The canonical SMILES for acetic acid;(E,2R)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[[(2R)-3-carboxy-1-[[1-[[3-carboxy-1-[[2-[(1-carboxy-2-sulfanylethyl)amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]hept-5-enoic acid is C/C=C(\CC[C@@H](NC(=O)c1ccc(NCc2cnc3nc(N)[nH]c(=O)c3n2)cc1)C(=O)O)N[C@H](CC(=O)O)C(=O)NC(CCCN=C(N)N)C(=O)NC(CC(=O)O)C(=O)NCC(=O)NC(CS)C(=O)O.CC(=O)O.

What is the InChIKey of acetic acid;(E,2R)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[[(2R)-3-carboxy-1-[[1-[[3-carboxy-1-[[2-[(1-carboxy-2-sulfanylethyl)amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]hept-5-enoic acid?

The InChIKey is PHNMPLAWHIIKFY-UNGGITJJSA-N. The full InChI is InChI=1S/C40H53N15O14S.C2H4O2/c1-2-19(9-10-23(37(66)67)52-32(61)18-5-7-20(8-6-18)45-14-21-15-46-31-30(49-21)36(65)55-40(43)54-31)48-25(13-29(59)60)35(64)51-22(4-3-11-44-39(41)42)34(63)53-24(12-28(57)58)33(62)47-16-27(56)50-26(17-70)38(68)69;1-2(3)4/h2,5-8,15,22-26,45,48,70H,3-4,9-14,16-17H2,1H3,(H,47,62)(H,50,56)(H,51,64)(H,52,61)(H,53,63)(H,57,58)(H,59,60)(H,66,67)(H,68,69)(H4,41,42,44)(H3,43,46,54,55,65);1H3,(H,3,4)/b19-2+;/t22?,23-,24?,25-,26?;/m1./s1.

What are the key properties of acetic acid;(E,2R)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[[(2R)-3-carboxy-1-[[1-[[3-carboxy-1-[[2-[(1-carboxy-2-sulfanylethyl)amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]hept-5-enoic acid?

acetic acid;(E,2R)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[[(2R)-3-carboxy-1-[[1-[[3-carboxy-1-[[2-[(1-carboxy-2-sulfanylethyl)amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]hept-5-enoic acid has a molecular weight of 1060.07 g/mol, XLogP of -3.59, 29 rotatable bonds, 17 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for acetic acid;(E,2R)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[[(2R)-3-carboxy-1-[[1-[[3-carboxy-1-[[2-[(1-carboxy-2-sulfanylethyl)amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]hept-5-enoic acid is sourced from PubChem (CID 144610516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).