(2R)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[[(2R)-5-carbamimidamido-1-[[(2R)-1-[[2-[1-[2-[(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]-2-oxoethyl]-2,5-dihydroxypyrrol-3-yl]sulfanyl-1-carboxyethyl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]amino]-5-oxopentanoic acid

C54H63N17O20S — CID 91220005

About (2R)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[[(2R)-5-carbamimidamido-1-[[(2R)-1-[[2-[1-[2-[(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]-2-oxoethyl]-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-[[2-[1-[2-[(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]-2-oxoethyl]-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 91220005) has the molecular formula C54H63N17O20S and a molecular weight of 1302.26 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-[[2-[1-[2-[(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]-2-oxoethyl]-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-[[2-[1-[2-[(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]-2-oxoethyl]-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: 91220005
• Molecular Formula: C54H63N17O20S
• Molecular Weight: 1302.26 g/mol
• Exact Mass: 1301.42
• IUPAC Name: (2R)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[[(2R)-5-carbamimidamido-1-[[(2R)-1-[[2-[1-[2-[(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]-2-oxoethyl]-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)NC(CSc1cc(O)n(CC(=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/C54H63N17O20S/c1-21-39(77)38-36(40(78)41(21)89-2)25(19-91-53(58)88)54(90-3)42-30(17-70(38)54)71(42)34(74)18-69-33(73)14-31(48(69)83)92-20-29(50(86)87)66-46(81)28(13-35(75)76)65-45(80)26(5-4-12-59-51(55)56)63-32(72)11-10-27(49(84)85)64-44(79)22-6-8-23(9-7-22)60-15-24-16-61-43-37(62-24)47(82)68-52(57)67-43/h6-9,14,16,19,26-30,42,60,73,77-78,83H,4-5,10-13,15,17-18,20H2,1-3H3,(H2,58,88)(H,63,72)(H,64,79)(H,65,80)(H,66,81)(H,75,76)(H,84,85)(H,86,87)(H4,55,56,59)(H3,57,61,67,68,82)/t26-,27-,28-,29?,30-,42-,54+,71?/m1/s1
• InChIKey: ZSABCXPYROVXTA-GASCLQOYSA-N
• XLogP: -2.23
• TPSA: 579.73 Ų
• H-Bond Donors: 18
• H-Bond Acceptors: 26
• Rotatable Bonds: 29
• Heavy Atoms: 92
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1302.26
LogP ≤ 5	-2.23
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-[[2-[1-[2-[(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]-2-oxoethyl]-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-[[2-[1-[2-[(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]-2-oxoethyl]-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 91220005) is (2R)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[[(2R)-5-carbamimidamido-1-[[(2R)-1-[[2-[1-[2-[(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]-2-oxoethyl]-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-[[2-[1-[2-[(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]-2-oxoethyl]-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-[[2-[1-[2-[(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]-2-oxoethyl]-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)NC(CSc1cc(O)n(CC(=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-[[2-[1-[2-[(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]-2-oxoethyl]-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 ZSABCXPYROVXTA-GASCLQOYSA-N. The full InChI is InChI=1S/C54H63N17O20S/c1-21-39(77)38-36(40(78)41(21)89-2)25(19-91-53(58)88)54(90-3)42-30(17-70(38)54)71(42)34(74)18-69-33(73)14-31(48(69)83)92-20-29(50(86)87)66-46(81)28(13-35(75)76)65-45(80)26(5-4-12-59-51(55)56)63-32(72)11-10-27(49(84)85)64-44(79)22-6-8-23(9-7-22)60-15-24-16-61-43-37(62-24)47(82)68-52(57)67-43/h6-9,14,16,19,26-30,42,60,73,77-78,83H,4-5,10-13,15,17-18,20H2,1-3H3,(H2,58,88)(H,63,72)(H,64,79)(H,65,80)(H,66,81)(H,75,76)(H,84,85)(H,86,87)(H4,55,56,59)(H3,57,61,67,68,82)/t26-,27-,28-,29?,30-,42-,54+,71?/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-[[2-[1-[2-[(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]-2-oxoethyl]-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-[[2-[1-[2-[(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]-2-oxoethyl]-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 1302.26 g/mol, XLogP of -2.23, 29 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-[[2-[1-[2-[(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]-2-oxoethyl]-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 91220005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).