(2R)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[[(2R)-5-carbamimidamido-1-[[(2R)-1-[[(1S)-2-[1-[3-[(4R,6R,7S)-8-(carbamoyloxymethylidene)-10,13-dihydroxy-7,11-dimethoxy-12-methyl-2,5-diazatetracyclo[7.4.0.02,7.04,6]trideca-1(9),10,12-trien-5-yl]-3-oxopropyl]-2,5-dihydroxypyrrol-3-yl]sulfanyl-1-carboxyethyl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]amino]-5-oxopentanoic acid

C55H65N17O20S — CID 91226994

About (2R)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[[(2R)-5-carbamimidamido-1-[[(2R)-1-[[(1S)-2-[1-[3-[(4R,6R,7S)-8-(carbamoyloxymethylidene)-10,13-dihydroxy-7,11-dimethoxy-12-methyl-2,5-diazatetracyclo[7.4.0.02,7.04,6]trideca-1(9),10,12-trien-5-yl]-3-oxopropyl]-2,5-dihydroxypyrrol-3-yl]sulfanyl-1-carboxyethyl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]amino]-5-oxopentanoic acid

(2R)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[[(2R)-5-carbamimidamido-1-[[(2R)-1-[[(1S)-2-[1-[3-[(4R,6R,7S)-8-(carbamoyloxymethylidene)-10,13-dihydroxy-7,11-dimethoxy-12-methyl-2,5-diazatetracyclo[7.4.0.02,7.04,6]trideca-1(9),10,12-trien-5-yl]-3-oxopropyl]-2,5-dihydroxypyrrol-3-yl]sulfanyl-1-carboxyethyl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]amino]-5-oxopentanoic acid (PubChem CID 91226994) has the molecular formula C55H65N17O20S and a molecular weight of 1316.29 g/mol. Its IUPAC name is (2R)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[[(2R)-5-carbamimidamido-1-[[(2R)-1-[[(1S)-2-[1-[3-[(4R,6R,7S)-8-(carbamoyloxymethylidene)-10,13-dihydroxy-7,11-dimethoxy-12-methyl-2,5-diazatetracyclo[7.4.0.02,7.04,6]trideca-1(9),10,12-trien-5-yl]-3-oxopropyl]-2,5-dihydroxypyrrol-3-yl]sulfanyl-1-carboxyethyl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]amino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: (2R)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[[(2R)-5-carbamimidamido-1-[[(2R)-1-[[(1S)-2-[1-[3-[(4R,6R,7S)-8-(carbamoyloxymethylidene)-10,13-dihydroxy-7,11-dimethoxy-12-methyl-2,5-diazatetracyclo[7.4.0.02,7.04,6]trideca-1(9),10,12-trien-5-yl]-3-oxopropyl]-2,5-dihydroxypyrrol-3-yl]sulfanyl-1-carboxyethyl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]amino]-5-oxopentanoic acid
• PubChem CID: 91226994
• Molecular Formula: C55H65N17O20S
• Molecular Weight: 1316.29 g/mol
• Exact Mass: 1315.43
• IUPAC Name: (2R)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[[(2R)-5-carbamimidamido-1-[[(2R)-1-[[(1S)-2-[1-[3-[(4R,6R,7S)-8-(carbamoyloxymethylidene)-10,13-dihydroxy-7,11-dimethoxy-12-methyl-2,5-diazatetracyclo[7.4.0.02,7.04,6]trideca-1(9),10,12-trien-5-yl]-3-oxopropyl]-2,5-dihydroxypyrrol-3-yl]sulfanyl-1-carboxyethyl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]amino]-5-oxopentanoic acid
• SMILES: [H]/N=C(\N)NCCC[C@@H](NC(=O)CC[C@@H](NC(=O)c1ccc(NCc2cnc3nc(N)[nH]c(=O)c3n2)cc1)C(=O)O)C(=O)N[C@H](CC(=O)O)C(=O)N[C@H](CSc1cc(O)n(CCC(=O)N2[C@@H]3CN4c5c(O)c(C)c(OC)c(O)c5C(=COC(N)=O)[C@]4(OC)[C@@H]32)c1O)C(=O)O
• InChI: InChI=1S/C55H65N17O20S/c1-22-40(78)39-37(41(79)42(22)90-2)26(20-92-54(59)89)55(91-3)43-31(19-71(39)55)72(43)34(74)12-14-70-35(75)16-32(49(70)84)93-21-30(51(87)88)67-47(82)29(15-36(76)77)66-46(81)27(5-4-13-60-52(56)57)64-33(73)11-10-28(50(85)86)65-45(80)23-6-8-24(9-7-23)61-17-25-18-62-44-38(63-25)48(83)69-53(58)68-44/h6-9,16,18,20,27-31,43,61,75,78-79,84H,4-5,10-15,17,19,21H2,1-3H3,(H2,59,89)(H,64,73)(H,65,80)(H,66,81)(H,67,82)(H,76,77)(H,85,86)(H,87,88)(H4,56,57,60)(H3,58,62,68,69,83)/t27-,28-,29-,30-,31-,43-,55+,72?/m1/s1
• InChIKey: XRJXPRVPDKZKKR-WXDFUYMMSA-N
• XLogP: -1.84
• TPSA: 579.73 Ų
• H-Bond Donors: 18
• H-Bond Acceptors: 26
• Rotatable Bonds: 30
• Heavy Atoms: 93
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1316.29
LogP ≤ 5	-1.84
H-Bond Donors ≤ 5	18
H-Bond Acceptors ≤ 10	26

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[[(2R)-5-carbamimidamido-1-[[(2R)-1-[[(1S)-2-[1-[3-[(4R,6R,7S)-8-(carbamoyloxymethylidene)-10,13-dihydroxy-7,11-dimethoxy-12-methyl-2,5-diazatetracyclo[7.4.0.02,7.04,6]trideca-1(9),10,12-trien-5-yl]-3-oxopropyl]-2,5-dihydroxypyrrol-3-yl]sulfanyl-1-carboxyethyl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]amino]-5-oxopentanoic acid?

The IUPAC name of (2R)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[[(2R)-5-carbamimidamido-1-[[(2R)-1-[[(1S)-2-[1-[3-[(4R,6R,7S)-8-(carbamoyloxymethylidene)-10,13-dihydroxy-7,11-dimethoxy-12-methyl-2,5-diazatetracyclo[7.4.0.02,7.04,6]trideca-1(9),10,12-trien-5-yl]-3-oxopropyl]-2,5-dihydroxypyrrol-3-yl]sulfanyl-1-carboxyethyl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]amino]-5-oxopentanoic acid (CID 91226994) is (2R)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[[(2R)-5-carbamimidamido-1-[[(2R)-1-[[(1S)-2-[1-[3-[(4R,6R,7S)-8-(carbamoyloxymethylidene)-10,13-dihydroxy-7,11-dimethoxy-12-methyl-2,5-diazatetracyclo[7.4.0.02,7.04,6]trideca-1(9),10,12-trien-5-yl]-3-oxopropyl]-2,5-dihydroxypyrrol-3-yl]sulfanyl-1-carboxyethyl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]amino]-5-oxopentanoic acid.

What is the SMILES notation for (2R)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[[(2R)-5-carbamimidamido-1-[[(2R)-1-[[(1S)-2-[1-[3-[(4R,6R,7S)-8-(carbamoyloxymethylidene)-10,13-dihydroxy-7,11-dimethoxy-12-methyl-2,5-diazatetracyclo[7.4.0.02,7.04,6]trideca-1(9),10,12-trien-5-yl]-3-oxopropyl]-2,5-dihydroxypyrrol-3-yl]sulfanyl-1-carboxyethyl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]amino]-5-oxopentanoic acid?

The canonical SMILES for (2R)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[[(2R)-5-carbamimidamido-1-[[(2R)-1-[[(1S)-2-[1-[3-[(4R,6R,7S)-8-(carbamoyloxymethylidene)-10,13-dihydroxy-7,11-dimethoxy-12-methyl-2,5-diazatetracyclo[7.4.0.02,7.04,6]trideca-1(9),10,12-trien-5-yl]-3-oxopropyl]-2,5-dihydroxypyrrol-3-yl]sulfanyl-1-carboxyethyl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]amino]-5-oxopentanoic acid is [H]/N=C(\N)NCCC[C@@H](NC(=O)CC[C@@H](NC(=O)c1ccc(NCc2cnc3nc(N)[nH]c(=O)c3n2)cc1)C(=O)O)C(=O)N[C@H](CC(=O)O)C(=O)N[C@H](CSc1cc(O)n(CCC(=O)N2[C@@H]3CN4c5c(O)c(C)c(OC)c(O)c5C(=COC(N)=O)[C@]4(OC)[C@@H]32)c1O)C(=O)O.

What is the InChIKey of (2R)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[[(2R)-5-carbamimidamido-1-[[(2R)-1-[[(1S)-2-[1-[3-[(4R,6R,7S)-8-(carbamoyloxymethylidene)-10,13-dihydroxy-7,11-dimethoxy-12-methyl-2,5-diazatetracyclo[7.4.0.02,7.04,6]trideca-1(9),10,12-trien-5-yl]-3-oxopropyl]-2,5-dihydroxypyrrol-3-yl]sulfanyl-1-carboxyethyl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]amino]-5-oxopentanoic acid?

The InChIKey is XRJXPRVPDKZKKR-WXDFUYMMSA-N. The full InChI is InChI=1S/C55H65N17O20S/c1-22-40(78)39-37(41(79)42(22)90-2)26(20-92-54(59)89)55(91-3)43-31(19-71(39)55)72(43)34(74)12-14-70-35(75)16-32(49(70)84)93-21-30(51(87)88)67-47(82)29(15-36(76)77)66-46(81)27(5-4-13-60-52(56)57)64-33(73)11-10-28(50(85)86)65-45(80)23-6-8-24(9-7-23)61-17-25-18-62-44-38(63-25)48(83)69-53(58)68-44/h6-9,16,18,20,27-31,43,61,75,78-79,84H,4-5,10-15,17,19,21H2,1-3H3,(H2,59,89)(H,64,73)(H,65,80)(H,66,81)(H,67,82)(H,76,77)(H,85,86)(H,87,88)(H4,56,57,60)(H3,58,62,68,69,83)/t27-,28-,29-,30-,31-,43-,55+,72?/m1/s1.

What are the key properties of (2R)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[[(2R)-5-carbamimidamido-1-[[(2R)-1-[[(1S)-2-[1-[3-[(4R,6R,7S)-8-(carbamoyloxymethylidene)-10,13-dihydroxy-7,11-dimethoxy-12-methyl-2,5-diazatetracyclo[7.4.0.02,7.04,6]trideca-1(9),10,12-trien-5-yl]-3-oxopropyl]-2,5-dihydroxypyrrol-3-yl]sulfanyl-1-carboxyethyl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]amino]-5-oxopentanoic acid?

(2R)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[[(2R)-5-carbamimidamido-1-[[(2R)-1-[[(1S)-2-[1-[3-[(4R,6R,7S)-8-(carbamoyloxymethylidene)-10,13-dihydroxy-7,11-dimethoxy-12-methyl-2,5-diazatetracyclo[7.4.0.02,7.04,6]trideca-1(9),10,12-trien-5-yl]-3-oxopropyl]-2,5-dihydroxypyrrol-3-yl]sulfanyl-1-carboxyethyl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]amino]-5-oxopentanoic acid has a molecular weight of 1316.29 g/mol, XLogP of -1.84, 30 rotatable bonds, 18 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[[(2R)-5-carbamimidamido-1-[[(2R)-1-[[(1S)-2-[1-[3-[(4R,6R,7S)-8-(carbamoyloxymethylidene)-10,13-dihydroxy-7,11-dimethoxy-12-methyl-2,5-diazatetracyclo[7.4.0.02,7.04,6]trideca-1(9),10,12-trien-5-yl]-3-oxopropyl]-2,5-dihydroxypyrrol-3-yl]sulfanyl-1-carboxyethyl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 91226994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).