(2S)-5-amino-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]-[2-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)carbamothioylamino]ethyl]amino]-5-oxopentanoic acid

C42H36N10O10S — CID 135564966

IUPAC(2S)-5-amino-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]-[2-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)carbamothioylamino]ethyl]amino]-5-oxopentanoic acid
SMILESNC(=O)CC[C@@H](C(=O)O)N(CCNC(=S)Nc1ccc2c(c1)C(=O)OC21c2ccc(O)cc2Oc2cc(O)ccc21)C(=O)c1ccc(NCc2cnc3nc(N)[nH]c(=O)c3n2)cc1
InChIInChI=1S/C42H36N10O10S/c43-33(55)12-11-30(38(58)59)52(37(57)20-1-3-21(4-2-20)46-18-23-19-47-35-34(48-23)36(56)51-40(44)50-35)14-13-45-41(63)49-22-5-8-27-26(15-22)39(60)62-42(27)28-9-6-24(53)16-31(28)61-32-17-25(54)7-10-29(32)42/h1-10,15-17,19,30,46,53-54H,11-14,18H2,(H2,43,55)(H,58,59)(H2,45,49,63)(H3,44,47,50,51,56)/t30-/m0/s1
InChIKeyZMTAPBHUSYTHBY-PMERELPUSA-N
MW872.88 g/mol
LogP3.03
Rot. Bonds13

About (2S)-5-amino-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]-[2-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)carbamothioylamino]ethyl]amino]-5-oxopentanoic acid

(2S)-5-amino-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]-[2-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)carbamothioylamino]ethyl]amino]-5-oxopentanoic acid (PubChem CID 135564966) has the molecular formula C42H36N10O10S and a molecular weight of 872.88 g/mol. Its IUPAC name is (2S)-5-amino-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]-[2-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)carbamothioylamino]ethyl]amino]-5-oxopentanoic acid.

Molecular Properties

Compound Name(2S)-5-amino-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]-[2-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)carbamothioylamino]ethyl]amino]-5-oxopentanoic acid
PubChem CID135564966
Molecular FormulaC42H36N10O10S
Molecular Weight872.88 g/mol
Exact Mass872.23
IUPAC Name(2S)-5-amino-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]-[2-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)carbamothioylamino]ethyl]amino]-5-oxopentanoic acid
SMILESNC(=O)CC[C@@H](C(=O)O)N(CCNC(=S)Nc1ccc2c(c1)C(=O)OC21c2ccc(O)cc2Oc2cc(O)ccc21)C(=O)c1ccc(NCc2cnc3nc(N)[nH]c(=O)c3n2)cc1
InChIInChI=1S/C42H36N10O10S/c43-33(55)12-11-30(38(58)59)52(37(57)20-1-3-21(4-2-20)46-18-23-19-47-35-34(48-23)36(56)51-40(44)50-35)14-13-45-41(63)49-22-5-8-27-26(15-22)39(60)62-42(27)28-9-6-24(53)16-31(28)61-32-17-25(54)7-10-29(32)42/h1-10,15-17,19,30,46,53-54H,11-14,18H2,(H2,43,55)(H,58,59)(H2,45,49,63)(H3,44,47,50,51,56)/t30-/m0/s1
InChIKeyZMTAPBHUSYTHBY-PMERELPUSA-N
XLogP3.03
TPSA310.33 Ų
H-Bond Donors9
H-Bond Acceptors15
Rotatable Bonds13
Heavy Atoms63
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500872.88
LogP ≤ 53.03
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze (2S)-5-amino-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]-[2-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)carbamothioylamino]ethyl]amino]-5-oxopentanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-5-amino-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]-[2-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)carbamothioylamino]ethyl]amino]-5-oxopentanoic acid?
The IUPAC name of (2S)-5-amino-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]-[2-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)carbamothioylamino]ethyl]amino]-5-oxopentanoic acid (CID 135564966) is (2S)-5-amino-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]-[2-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)carbamothioylamino]ethyl]amino]-5-oxopentanoic acid.
What is the SMILES notation for (2S)-5-amino-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]-[2-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)carbamothioylamino]ethyl]amino]-5-oxopentanoic acid?
The canonical SMILES for (2S)-5-amino-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]-[2-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)carbamothioylamino]ethyl]amino]-5-oxopentanoic acid is NC(=O)CC[C@@H](C(=O)O)N(CCNC(=S)Nc1ccc2c(c1)C(=O)OC21c2ccc(O)cc2Oc2cc(O)ccc21)C(=O)c1ccc(NCc2cnc3nc(N)[nH]c(=O)c3n2)cc1.
What is the InChIKey of (2S)-5-amino-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]-[2-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)carbamothioylamino]ethyl]amino]-5-oxopentanoic acid?
The InChIKey is ZMTAPBHUSYTHBY-PMERELPUSA-N. The full InChI is InChI=1S/C42H36N10O10S/c43-33(55)12-11-30(38(58)59)52(37(57)20-1-3-21(4-2-20)46-18-23-19-47-35-34(48-23)36(56)51-40(44)50-35)14-13-45-41(63)49-22-5-8-27-26(15-22)39(60)62-42(27)28-9-6-24(53)16-31(28)61-32-17-25(54)7-10-29(32)42/h1-10,15-17,19,30,46,53-54H,11-14,18H2,(H2,43,55)(H,58,59)(H2,45,49,63)(H3,44,47,50,51,56)/t30-/m0/s1.
What are the key properties of (2S)-5-amino-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]-[2-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)carbamothioylamino]ethyl]amino]-5-oxopentanoic acid?
(2S)-5-amino-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]-[2-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)carbamothioylamino]ethyl]amino]-5-oxopentanoic acid has a molecular weight of 872.88 g/mol, XLogP of 3.03, 13 rotatable bonds, 9 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-5-amino-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]-[2-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)carbamothioylamino]ethyl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 135564966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).