(2S,7R)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-7-[[(3S,6R)-6-[[(3S,6R)-6-[[(2S,5R)-6-[2-[2-[[4-(3-bromoanilino)pyrido[3,4-d]pyrimidin-6-yl]amino]ethoxycarbonyloxy]ethyldisulfanyl]-5-carboxy-3-oxo-1-(3-sulfanylpropanoylamino)hexan-2-yl]carbamoyl]-1-carboxy-4,9-dioxo-9-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]nonan-3-yl]carbamoyl]-1-carboxy-4,9-dioxo-9-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]nonan-3-yl]carbamoyl]-5,10-dioxo-10-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]decanoic acid

C93H128BrN19O39S3 — CID 147908767

About (2S,7R)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-7-[[(3S,6R)-6-[[(3S,6R)-6-[[(2S,5R)-6-[2-[2-[[4-(3-bromoanilino)pyrido[3,4-d]pyrimidin-6-yl]amino]ethoxycarbonyloxy]ethyldisulfanyl]-5-carboxy-3-oxo-1-(3-sulfanylpropanoylamino)hexan-2-yl]carbamoyl]-1-carboxy-4,9-dioxo-9-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]nonan-3-yl]carbamoyl]-1-carboxy-4,9-dioxo-9-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]nonan-3-yl]carbamoyl]-5,10-dioxo-10-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]decanoic acid

(2S,7R)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-7-[[(3S,6R)-6-[[(3S,6R)-6-[[(2S,5R)-6-[2-[2-[[4-(3-bromoanilino)pyrido[3,4-d]pyrimidin-6-yl]amino]ethoxycarbonyloxy]ethyldisulfanyl]-5-carboxy-3-oxo-1-(3-sulfanylpropanoylamino)hexan-2-yl]carbamoyl]-1-carboxy-4,9-dioxo-9-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]nonan-3-yl]carbamoyl]-1-carboxy-4,9-dioxo-9-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]nonan-3-yl]carbamoyl]-5,10-dioxo-10-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]decanoic acid (PubChem CID 147908767) has the molecular formula C93H128BrN19O39S3 and a molecular weight of 2312.25 g/mol. Its IUPAC name is (2S,7R)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-7-[[(3S,6R)-6-[[(3S,6R)-6-[[(2S,5R)-6-[2-[2-[[4-(3-bromoanilino)pyrido[3,4-d]pyrimidin-6-yl]amino]ethoxycarbonyloxy]ethyldisulfanyl]-5-carboxy-3-oxo-1-(3-sulfanylpropanoylamino)hexan-2-yl]carbamoyl]-1-carboxy-4,9-dioxo-9-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]nonan-3-yl]carbamoyl]-1-carboxy-4,9-dioxo-9-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]nonan-3-yl]carbamoyl]-5,10-dioxo-10-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]decanoic acid.

Molecular Properties

• Compound Name: (2S,7R)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-7-[[(3S,6R)-6-[[(3S,6R)-6-[[(2S,5R)-6-[2-[2-[[4-(3-bromoanilino)pyrido[3,4-d]pyrimidin-6-yl]amino]ethoxycarbonyloxy]ethyldisulfanyl]-5-carboxy-3-oxo-1-(3-sulfanylpropanoylamino)hexan-2-yl]carbamoyl]-1-carboxy-4,9-dioxo-9-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]nonan-3-yl]carbamoyl]-1-carboxy-4,9-dioxo-9-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]nonan-3-yl]carbamoyl]-5,10-dioxo-10-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]decanoic acid
• PubChem CID: 147908767
• Molecular Formula: C93H128BrN19O39S3
• Molecular Weight: 2312.25 g/mol
• Exact Mass: 2309.70
• IUPAC Name: (2S,7R)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-7-[[(3S,6R)-6-[[(3S,6R)-6-[[(2S,5R)-6-[2-[2-[[4-(3-bromoanilino)pyrido[3,4-d]pyrimidin-6-yl]amino]ethoxycarbonyloxy]ethyldisulfanyl]-5-carboxy-3-oxo-1-(3-sulfanylpropanoylamino)hexan-2-yl]carbamoyl]-1-carboxy-4,9-dioxo-9-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]nonan-3-yl]carbamoyl]-1-carboxy-4,9-dioxo-9-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]nonan-3-yl]carbamoyl]-5,10-dioxo-10-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]decanoic acid
• SMILES: Nc1nc2ncc(CNc3ccc(C(=O)N[C@@H](CCC(=O)CC(CCC(=O)NC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)C(=O)N[C@@H](CCC(=O)O)C(=O)C[C@@H](CCC(=O)NC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)C(=O)N[C@@H](CCC(=O)O)C(=O)C[C@@H](CCC(=O)NC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)C(=O)N[C@@H](CNC(=O)CCS)C(=O)CC(CSSCCOC(=O)OCCNc4cc5c(Nc6cccc(Br)c6)ncnc5cn4)C(=O)O)C(=O)O)cc3)nc2c(=O)[nH]1
• InChI: InChI=1S/C93H128BrN19O39S3/c94-49-2-1-3-51(30-49)107-83-54-31-69(98-34-58(54)104-43-105-83)96-21-22-151-93(150)152-23-25-154-155-42-48(90(146)147)29-62(120)59(35-99-73(130)20-24-153)111-88(144)47(8-17-72(129)102-38-65(123)79(137)82(140)68(126)41-116)28-61(119)56(14-19-75(133)134)109-87(143)46(7-16-71(128)101-37-64(122)78(136)81(139)67(125)40-115)27-60(118)55(13-18-74(131)132)108-86(142)45(6-15-70(127)100-36-63(121)77(135)80(138)66(124)39-114)26-53(117)11-12-57(91(148)149)110-85(141)44-4-9-50(10-5-44)97-32-52-33-103-84-76(106-52)89(145)113-92(95)112-84/h1-5,9-10,30-31,33-34,43,45-48,55-57,59,63-68,77-82,97,114-116,121-126,135-140,153H,6-8,11-29,32,35-42H2,(H,96,98)(H,99,130)(H,100,127)(H,101,128)(H,102,129)(H,108,142)(H,109,143)(H,110,141)(H,111,144)(H,131,132)(H,133,134)(H,146,147)(H,148,149)(H,104,105,107)(H3,95,103,112,113,145)/t45?,46-,47-,48?,55+,56+,57+,59+,63+,64+,65+,66-,67-,68-,77-,78-,79-,80-,81-,82-/m1/s1
• InChIKey: XTCGBVPPZRCOOD-VONKCRMSSA-N
• XLogP: -6.64
• TPSA: 961.57 Ų
• H-Bond Donors: 33
• H-Bond Acceptors: 48
• Rotatable Bonds: 76
• Heavy Atoms: 155
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2312.25
LogP ≤ 5	-6.64
H-Bond Donors ≤ 5	33
H-Bond Acceptors ≤ 10	48

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'thiol_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-[[(3S,6R)-6-[[(3S,6R)-6-[[(2S,5R)-6-[2-[2-[[4-(3-bromoanilino)pyrido[3,4-d]pyrimidin-6-yl]amino]ethoxycarbonyloxy]ethyldisulfanyl]-5-carboxy-3-oxo-1-(3-sulfanylpropanoylamino)hexan-2-yl]carbamoyl]-1-carboxy-4,9-dioxo-9-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]nonan-3-yl]carbamoyl]-1-carboxy-4,9-dioxo-9-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]nonan-3-yl]carbamoyl]-5,10-dioxo-10-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]decanoic acid?

The IUPAC name of (2S,7R)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-7-[[(3S,6R)-6-[[(3S,6R)-6-[[(2S,5R)-6-[2-[2-[[4-(3-bromoanilino)pyrido[3,4-d]pyrimidin-6-yl]amino]ethoxycarbonyloxy]ethyldisulfanyl]-5-carboxy-3-oxo-1-(3-sulfanylpropanoylamino)hexan-2-yl]carbamoyl]-1-carboxy-4,9-dioxo-9-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]nonan-3-yl]carbamoyl]-1-carboxy-4,9-dioxo-9-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]nonan-3-yl]carbamoyl]-5,10-dioxo-10-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]decanoic acid (CID 147908767) is (2S,7R)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-7-[[(3S,6R)-6-[[(3S,6R)-6-[[(2S,5R)-6-[2-[2-[[4-(3-bromoanilino)pyrido[3,4-d]pyrimidin-6-yl]amino]ethoxycarbonyloxy]ethyldisulfanyl]-5-carboxy-3-oxo-1-(3-sulfanylpropanoylamino)hexan-2-yl]carbamoyl]-1-carboxy-4,9-dioxo-9-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]nonan-3-yl]carbamoyl]-1-carboxy-4,9-dioxo-9-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]nonan-3-yl]carbamoyl]-5,10-dioxo-10-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]decanoic acid.

What is the SMILES notation for (2S,7R)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-7-[[(3S,6R)-6-[[(3S,6R)-6-[[(2S,5R)-6-[2-[2-[[4-(3-bromoanilino)pyrido[3,4-d]pyrimidin-6-yl]amino]ethoxycarbonyloxy]ethyldisulfanyl]-5-carboxy-3-oxo-1-(3-sulfanylpropanoylamino)hexan-2-yl]carbamoyl]-1-carboxy-4,9-dioxo-9-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]nonan-3-yl]carbamoyl]-1-carboxy-4,9-dioxo-9-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]nonan-3-yl]carbamoyl]-5,10-dioxo-10-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]decanoic acid?

The canonical SMILES for (2S,7R)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-7-[[(3S,6R)-6-[[(3S,6R)-6-[[(2S,5R)-6-[2-[2-[[4-(3-bromoanilino)pyrido[3,4-d]pyrimidin-6-yl]amino]ethoxycarbonyloxy]ethyldisulfanyl]-5-carboxy-3-oxo-1-(3-sulfanylpropanoylamino)hexan-2-yl]carbamoyl]-1-carboxy-4,9-dioxo-9-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]nonan-3-yl]carbamoyl]-1-carboxy-4,9-dioxo-9-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]nonan-3-yl]carbamoyl]-5,10-dioxo-10-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]decanoic acid is Nc1nc2ncc(CNc3ccc(C(=O)N[C@@H](CCC(=O)CC(CCC(=O)NC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)C(=O)N[C@@H](CCC(=O)O)C(=O)C[C@@H](CCC(=O)NC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)C(=O)N[C@@H](CCC(=O)O)C(=O)C[C@@H](CCC(=O)NC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)C(=O)N[C@@H](CNC(=O)CCS)C(=O)CC(CSSCCOC(=O)OCCNc4cc5c(Nc6cccc(Br)c6)ncnc5cn4)C(=O)O)C(=O)O)cc3)nc2c(=O)[nH]1.

What is the InChIKey of (2S,7R)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-7-[[(3S,6R)-6-[[(3S,6R)-6-[[(2S,5R)-6-[2-[2-[[4-(3-bromoanilino)pyrido[3,4-d]pyrimidin-6-yl]amino]ethoxycarbonyloxy]ethyldisulfanyl]-5-carboxy-3-oxo-1-(3-sulfanylpropanoylamino)hexan-2-yl]carbamoyl]-1-carboxy-4,9-dioxo-9-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]nonan-3-yl]carbamoyl]-1-carboxy-4,9-dioxo-9-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]nonan-3-yl]carbamoyl]-5,10-dioxo-10-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]decanoic acid?

The InChIKey is XTCGBVPPZRCOOD-VONKCRMSSA-N. The full InChI is InChI=1S/C93H128BrN19O39S3/c94-49-2-1-3-51(30-49)107-83-54-31-69(98-34-58(54)104-43-105-83)96-21-22-151-93(150)152-23-25-154-155-42-48(90(146)147)29-62(120)59(35-99-73(130)20-24-153)111-88(144)47(8-17-72(129)102-38-65(123)79(137)82(140)68(126)41-116)28-61(119)56(14-19-75(133)134)109-87(143)46(7-16-71(128)101-37-64(122)78(136)81(139)67(125)40-115)27-60(118)55(13-18-74(131)132)108-86(142)45(6-15-70(127)100-36-63(121)77(135)80(138)66(124)39-114)26-53(117)11-12-57(91(148)149)110-85(141)44-4-9-50(10-5-44)97-32-52-33-103-84-76(106-52)89(145)113-92(95)112-84/h1-5,9-10,30-31,33-34,43,45-48,55-57,59,63-68,77-82,97,114-116,121-126,135-140,153H,6-8,11-29,32,35-42H2,(H,96,98)(H,99,130)(H,100,127)(H,101,128)(H,102,129)(H,108,142)(H,109,143)(H,110,141)(H,111,144)(H,131,132)(H,133,134)(H,146,147)(H,148,149)(H,104,105,107)(H3,95,103,112,113,145)/t45?,46-,47-,48?,55+,56+,57+,59+,63+,64+,65+,66-,67-,68-,77-,78-,79-,80-,81-,82-/m1/s1.

What are the key properties of (2S,7R)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-7-[[(3S,6R)-6-[[(3S,6R)-6-[[(2S,5R)-6-[2-[2-[[4-(3-bromoanilino)pyrido[3,4-d]pyrimidin-6-yl]amino]ethoxycarbonyloxy]ethyldisulfanyl]-5-carboxy-3-oxo-1-(3-sulfanylpropanoylamino)hexan-2-yl]carbamoyl]-1-carboxy-4,9-dioxo-9-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]nonan-3-yl]carbamoyl]-1-carboxy-4,9-dioxo-9-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]nonan-3-yl]carbamoyl]-5,10-dioxo-10-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]decanoic acid?

(2S,7R)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-7-[[(3S,6R)-6-[[(3S,6R)-6-[[(2S,5R)-6-[2-[2-[[4-(3-bromoanilino)pyrido[3,4-d]pyrimidin-6-yl]amino]ethoxycarbonyloxy]ethyldisulfanyl]-5-carboxy-3-oxo-1-(3-sulfanylpropanoylamino)hexan-2-yl]carbamoyl]-1-carboxy-4,9-dioxo-9-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]nonan-3-yl]carbamoyl]-1-carboxy-4,9-dioxo-9-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]nonan-3-yl]carbamoyl]-5,10-dioxo-10-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]decanoic acid has a molecular weight of 2312.25 g/mol, XLogP of -6.64, 76 rotatable bonds, 33 hydrogen bond donors, and 48 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-[[(3S,6R)-6-[[(3S,6R)-6-[[(2S,5R)-6-[2-[2-[[4-(3-bromoanilino)pyrido[3,4-d]pyrimidin-6-yl]amino]ethoxycarbonyloxy]ethyldisulfanyl]-5-carboxy-3-oxo-1-(3-sulfanylpropanoylamino)hexan-2-yl]carbamoyl]-1-carboxy-4,9-dioxo-9-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]nonan-3-yl]carbamoyl]-1-carboxy-4,9-dioxo-9-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]nonan-3-yl]carbamoyl]-5,10-dioxo-10-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]decanoic acid is sourced from PubChem (CID 147908767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).