(2S,7R)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-7-[[(4R,7R)-1-carbamimidamido-8-[[(2R,5R)-5-carboxy-6-[3-[2-[2-[2-[2-[[4-(3-chloro-2-fluorophenoxy)-1-[[6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]cyclohexanecarbonyl]amino]ethoxy]ethoxy]ethoxy]ethyl-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-2-oxoethyl]carbamoyl]oxybutan-2-yldisulfanyl]-1-formyloxy-3-oxohexan-2-yl]amino]-7-(carboxymethyl)-5,8-dioxooctan-4-yl]carbamoyl]-5-oxononanedioic acid

C93H112ClFN20O28S3 — CID 163723268

About (2S,7R)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-7-[[(4R,7R)-1-carbamimidamido-8-[[(2R,5R)-5-carboxy-6-[3-[2-[2-[2-[2-[[4-(3-chloro-2-fluorophenoxy)-1-[[6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]cyclohexanecarbonyl]amino]ethoxy]ethoxy]ethoxy]ethyl-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-2-oxoethyl]carbamoyl]oxybutan-2-yldisulfanyl]-1-formyloxy-3-oxohexan-2-yl]amino]-7-(carboxymethyl)-5,8-dioxooctan-4-yl]carbamoyl]-5-oxononanedioic acid

(2S,7R)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-7-[[(4R,7R)-1-carbamimidamido-8-[[(2R,5R)-5-carboxy-6-[3-[2-[2-[2-[2-[[4-(3-chloro-2-fluorophenoxy)-1-[[6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]cyclohexanecarbonyl]amino]ethoxy]ethoxy]ethoxy]ethyl-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-2-oxoethyl]carbamoyl]oxybutan-2-yldisulfanyl]-1-formyloxy-3-oxohexan-2-yl]amino]-7-(carboxymethyl)-5,8-dioxooctan-4-yl]carbamoyl]-5-oxononanedioic acid (PubChem CID 163723268) has the molecular formula C93H112ClFN20O28S3 and a molecular weight of 2108.68 g/mol. Its IUPAC name is (2S,7R)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-7-[[(4R,7R)-1-carbamimidamido-8-[[(2R,5R)-5-carboxy-6-[3-[2-[2-[2-[2-[[4-(3-chloro-2-fluorophenoxy)-1-[[6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]cyclohexanecarbonyl]amino]ethoxy]ethoxy]ethoxy]ethyl-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-2-oxoethyl]carbamoyl]oxybutan-2-yldisulfanyl]-1-formyloxy-3-oxohexan-2-yl]amino]-7-(carboxymethyl)-5,8-dioxooctan-4-yl]carbamoyl]-5-oxononanedioic acid.

Molecular Properties

• Compound Name: (2S,7R)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-7-[[(4R,7R)-1-carbamimidamido-8-[[(2R,5R)-5-carboxy-6-[3-[2-[2-[2-[2-[[4-(3-chloro-2-fluorophenoxy)-1-[[6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]cyclohexanecarbonyl]amino]ethoxy]ethoxy]ethoxy]ethyl-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-2-oxoethyl]carbamoyl]oxybutan-2-yldisulfanyl]-1-formyloxy-3-oxohexan-2-yl]amino]-7-(carboxymethyl)-5,8-dioxooctan-4-yl]carbamoyl]-5-oxononanedioic acid
• PubChem CID: 163723268
• Molecular Formula: C93H112ClFN20O28S3
• Molecular Weight: 2108.68 g/mol
• Exact Mass: 2106.68
• IUPAC Name: (2S,7R)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-7-[[(4R,7R)-1-carbamimidamido-8-[[(2R,5R)-5-carboxy-6-[3-[2-[2-[2-[2-[[4-(3-chloro-2-fluorophenoxy)-1-[[6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]cyclohexanecarbonyl]amino]ethoxy]ethoxy]ethoxy]ethyl-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-2-oxoethyl]carbamoyl]oxybutan-2-yldisulfanyl]-1-formyloxy-3-oxohexan-2-yl]amino]-7-(carboxymethyl)-5,8-dioxooctan-4-yl]carbamoyl]-5-oxononanedioic acid
• SMILES: [H]/N=C(\N)NCCC[C@@H](NC(=O)C(CC(=O)O)CC(=O)CC[C@H](NC(=O)c1ccc(NCc2cnc3nc(N)[nH]c(=O)c3n2)cc1)C(=O)O)C(=O)C[C@H](CC(=O)O)C(=O)N[C@H](COC=O)C(=O)C[C@@H](CSSC(C)C(C)OC(=O)N(CCOCCOCCOCCNC(=O)C1(Cc2cccc(Nc3nccs3)n2)CCC(Oc2cccc(Cl)c2F)CC1)CC(=O)Nc1cccc2c1CN(C1CCC(=O)NC1=O)C2=O)C(=O)O
• InChI: InChI=1S/C93H112ClFN20O28S3/c1-50(142-92(137)114(46-74(121)106-64-10-4-8-61-62(64)45-115(85(61)131)68-20-21-73(120)111-83(68)129)29-31-139-33-35-140-34-32-138-30-27-99-88(136)93(42-57-7-3-13-72(104-57)110-91-101-28-36-144-91)24-22-60(23-25-93)143-71-12-5-9-63(94)77(71)95)51(2)146-145-48-55(86(132)133)39-70(119)67(47-141-49-116)109-82(128)54(41-76(124)125)38-69(118)65(11-6-26-100-89(96)97)107-81(127)53(40-75(122)123)37-59(117)18-19-66(87(134)135)108-80(126)52-14-16-56(17-15-52)102-43-58-44-103-79-78(105-58)84(130)113-90(98)112-79/h3-5,7-10,12-17,28,36,44,49-51,53-55,60,65-68,102H,6,11,18-27,29-35,37-43,45-48H2,1-2H3,(H,99,136)(H,106,121)(H,107,127)(H,108,126)(H,109,128)(H,122,123)(H,124,125)(H,132,133)(H,134,135)(H4,96,97,100)(H,101,104,110)(H,111,120,129)(H3,98,103,112,113,130)/t50?,51?,53?,54-,55+,60?,65-,66+,67-,68?,93?/m1/s1
• InChIKey: KTKADIICWLKTAZ-WPZKAYKCSA-N
• XLogP: 4.84
• TPSA: 714.44 Ų
• H-Bond Donors: 17
• H-Bond Acceptors: 36
• Rotatable Bonds: 62
• Heavy Atoms: 146
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2108.68
LogP ≤ 5	4.84
H-Bond Donors ≤ 5	17
H-Bond Acceptors ≤ 10	36

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S,7R)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-7-[[(4R,7R)-1-carbamimidamido-8-[[(2R,5R)-5-carboxy-6-[3-[2-[2-[2-[2-[[4-(3-chloro-2-fluorophenoxy)-1-[[6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]cyclohexanecarbonyl]amino]ethoxy]ethoxy]ethoxy]ethyl-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-2-oxoethyl]carbamoyl]oxybutan-2-yldisulfanyl]-1-formyloxy-3-oxohexan-2-yl]amino]-7-(carboxymethyl)-5,8-dioxooctan-4-yl]carbamoyl]-5-oxononanedioic acid?

The IUPAC name of (2S,7R)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-7-[[(4R,7R)-1-carbamimidamido-8-[[(2R,5R)-5-carboxy-6-[3-[2-[2-[2-[2-[[4-(3-chloro-2-fluorophenoxy)-1-[[6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]cyclohexanecarbonyl]amino]ethoxy]ethoxy]ethoxy]ethyl-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-2-oxoethyl]carbamoyl]oxybutan-2-yldisulfanyl]-1-formyloxy-3-oxohexan-2-yl]amino]-7-(carboxymethyl)-5,8-dioxooctan-4-yl]carbamoyl]-5-oxononanedioic acid (CID 163723268) is (2S,7R)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-7-[[(4R,7R)-1-carbamimidamido-8-[[(2R,5R)-5-carboxy-6-[3-[2-[2-[2-[2-[[4-(3-chloro-2-fluorophenoxy)-1-[[6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]cyclohexanecarbonyl]amino]ethoxy]ethoxy]ethoxy]ethyl-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-2-oxoethyl]carbamoyl]oxybutan-2-yldisulfanyl]-1-formyloxy-3-oxohexan-2-yl]amino]-7-(carboxymethyl)-5,8-dioxooctan-4-yl]carbamoyl]-5-oxononanedioic acid.

What is the SMILES notation for (2S,7R)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-7-[[(4R,7R)-1-carbamimidamido-8-[[(2R,5R)-5-carboxy-6-[3-[2-[2-[2-[2-[[4-(3-chloro-2-fluorophenoxy)-1-[[6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]cyclohexanecarbonyl]amino]ethoxy]ethoxy]ethoxy]ethyl-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-2-oxoethyl]carbamoyl]oxybutan-2-yldisulfanyl]-1-formyloxy-3-oxohexan-2-yl]amino]-7-(carboxymethyl)-5,8-dioxooctan-4-yl]carbamoyl]-5-oxononanedioic acid?

The canonical SMILES for (2S,7R)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-7-[[(4R,7R)-1-carbamimidamido-8-[[(2R,5R)-5-carboxy-6-[3-[2-[2-[2-[2-[[4-(3-chloro-2-fluorophenoxy)-1-[[6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]cyclohexanecarbonyl]amino]ethoxy]ethoxy]ethoxy]ethyl-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-2-oxoethyl]carbamoyl]oxybutan-2-yldisulfanyl]-1-formyloxy-3-oxohexan-2-yl]amino]-7-(carboxymethyl)-5,8-dioxooctan-4-yl]carbamoyl]-5-oxononanedioic acid is [H]/N=C(\N)NCCC[C@@H](NC(=O)C(CC(=O)O)CC(=O)CC[C@H](NC(=O)c1ccc(NCc2cnc3nc(N)[nH]c(=O)c3n2)cc1)C(=O)O)C(=O)C[C@H](CC(=O)O)C(=O)N[C@H](COC=O)C(=O)C[C@@H](CSSC(C)C(C)OC(=O)N(CCOCCOCCOCCNC(=O)C1(Cc2cccc(Nc3nccs3)n2)CCC(Oc2cccc(Cl)c2F)CC1)CC(=O)Nc1cccc2c1CN(C1CCC(=O)NC1=O)C2=O)C(=O)O.

What is the InChIKey of (2S,7R)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-7-[[(4R,7R)-1-carbamimidamido-8-[[(2R,5R)-5-carboxy-6-[3-[2-[2-[2-[2-[[4-(3-chloro-2-fluorophenoxy)-1-[[6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]cyclohexanecarbonyl]amino]ethoxy]ethoxy]ethoxy]ethyl-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-2-oxoethyl]carbamoyl]oxybutan-2-yldisulfanyl]-1-formyloxy-3-oxohexan-2-yl]amino]-7-(carboxymethyl)-5,8-dioxooctan-4-yl]carbamoyl]-5-oxononanedioic acid?

The InChIKey is KTKADIICWLKTAZ-WPZKAYKCSA-N. The full InChI is InChI=1S/C93H112ClFN20O28S3/c1-50(142-92(137)114(46-74(121)106-64-10-4-8-61-62(64)45-115(85(61)131)68-20-21-73(120)111-83(68)129)29-31-139-33-35-140-34-32-138-30-27-99-88(136)93(42-57-7-3-13-72(104-57)110-91-101-28-36-144-91)24-22-60(23-25-93)143-71-12-5-9-63(94)77(71)95)51(2)146-145-48-55(86(132)133)39-70(119)67(47-141-49-116)109-82(128)54(41-76(124)125)38-69(118)65(11-6-26-100-89(96)97)107-81(127)53(40-75(122)123)37-59(117)18-19-66(87(134)135)108-80(126)52-14-16-56(17-15-52)102-43-58-44-103-79-78(105-58)84(130)113-90(98)112-79/h3-5,7-10,12-17,28,36,44,49-51,53-55,60,65-68,102H,6,11,18-27,29-35,37-43,45-48H2,1-2H3,(H,99,136)(H,106,121)(H,107,127)(H,108,126)(H,109,128)(H,122,123)(H,124,125)(H,132,133)(H,134,135)(H4,96,97,100)(H,101,104,110)(H,111,120,129)(H3,98,103,112,113,130)/t50?,51?,53?,54-,55+,60?,65-,66+,67-,68?,93?/m1/s1.

What are the key properties of (2S,7R)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-7-[[(4R,7R)-1-carbamimidamido-8-[[(2R,5R)-5-carboxy-6-[3-[2-[2-[2-[2-[[4-(3-chloro-2-fluorophenoxy)-1-[[6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]cyclohexanecarbonyl]amino]ethoxy]ethoxy]ethoxy]ethyl-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-2-oxoethyl]carbamoyl]oxybutan-2-yldisulfanyl]-1-formyloxy-3-oxohexan-2-yl]amino]-7-(carboxymethyl)-5,8-dioxooctan-4-yl]carbamoyl]-5-oxononanedioic acid?

(2S,7R)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-7-[[(4R,7R)-1-carbamimidamido-8-[[(2R,5R)-5-carboxy-6-[3-[2-[2-[2-[2-[[4-(3-chloro-2-fluorophenoxy)-1-[[6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]cyclohexanecarbonyl]amino]ethoxy]ethoxy]ethoxy]ethyl-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-2-oxoethyl]carbamoyl]oxybutan-2-yldisulfanyl]-1-formyloxy-3-oxohexan-2-yl]amino]-7-(carboxymethyl)-5,8-dioxooctan-4-yl]carbamoyl]-5-oxononanedioic acid has a molecular weight of 2108.68 g/mol, XLogP of 4.84, 62 rotatable bonds, 17 hydrogen bond donors, and 36 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,7R)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-7-[[(4R,7R)-1-carbamimidamido-8-[[(2R,5R)-5-carboxy-6-[3-[2-[2-[2-[2-[[4-(3-chloro-2-fluorophenoxy)-1-[[6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]cyclohexanecarbonyl]amino]ethoxy]ethoxy]ethoxy]ethyl-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-2-oxoethyl]carbamoyl]oxybutan-2-yldisulfanyl]-1-formyloxy-3-oxohexan-2-yl]amino]-7-(carboxymethyl)-5,8-dioxooctan-4-yl]carbamoyl]-5-oxononanedioic acid is sourced from PubChem (CID 163723268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).