(2S,7R)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-7-[[(3S,6R)-6-[[(3S,6R)-6-[[(2S,6S)-6-[2-[2-[[4-(3-bromoanilino)pyrido[3,4-d]pyrimidin-6-yl]amino]acetyl]oxyethyldisulfanyl]-6-carboxy-1-[3-(9H-fluoren-9-ylmethylsulfanyl)propanoylamino]-3-oxohexan-2-yl]carbamoyl]-1-carboxy-4-oxo-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

C106H138BrN19O37S3 — CID 158962933

About (2S,7R)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-7-[[(3S,6R)-6-[[(3S,6R)-6-[[(2S,6S)-6-[2-[2-[[4-(3-bromoanilino)pyrido[3,4-d]pyrimidin-6-yl]amino]acetyl]oxyethyldisulfanyl]-6-carboxy-1-[3-(9H-fluoren-9-ylmethylsulfanyl)propanoylamino]-3-oxohexan-2-yl]carbamoyl]-1-carboxy-4-oxo-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,6S)-6-[2-[2-[[4-(3-bromoanilino)pyrido[3,4-d]pyrimidin-6-yl]amino]acetyl]oxyethyldisulfanyl]-6-carboxy-1-[3-(9H-fluoren-9-ylmethylsulfanyl)propanoylamino]-3-oxohexan-2-yl]carbamoyl]-1-carboxy-4-oxo-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 158962933) has the molecular formula C106H138BrN19O37S3 and a molecular weight of 2446.47 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,6S)-6-[2-[2-[[4-(3-bromoanilino)pyrido[3,4-d]pyrimidin-6-yl]amino]acetyl]oxyethyldisulfanyl]-6-carboxy-1-[3-(9H-fluoren-9-ylmethylsulfanyl)propanoylamino]-3-oxohexan-2-yl]carbamoyl]-1-carboxy-4-oxo-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,6S)-6-[2-[2-[[4-(3-bromoanilino)pyrido[3,4-d]pyrimidin-6-yl]amino]acetyl]oxyethyldisulfanyl]-6-carboxy-1-[3-(9H-fluoren-9-ylmethylsulfanyl)propanoylamino]-3-oxohexan-2-yl]carbamoyl]-1-carboxy-4-oxo-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: 158962933
• Molecular Formula: C106H138BrN19O37S3
• Molecular Weight: 2446.47 g/mol
• Exact Mass: 2443.78
• 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,6S)-6-[2-[2-[[4-(3-bromoanilino)pyrido[3,4-d]pyrimidin-6-yl]amino]acetyl]oxyethyldisulfanyl]-6-carboxy-1-[3-(9H-fluoren-9-ylmethylsulfanyl)propanoylamino]-3-oxohexan-2-yl]carbamoyl]-1-carboxy-4-oxo-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)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](CCC(=O)O)C(=O)C[C@@H](CCCNC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)C(=O)N[C@@H](CNC(=O)CCSCC4c5ccccc5-c5ccccc54)C(=O)CCC(SSCCOC(=O)CNc4cc5c(Nc6cccc(Br)c6)ncnc5cn4)C(=O)O)C(=O)O)cc3)nc2c(=O)[nH]1
• InChI: InChI=1S/C106H138BrN19O37S3/c107-57-8-5-9-59(38-57)120-97-66-39-83(111-42-71(66)117-52-118-97)112-47-89(147)163-32-34-165-166-82(105(161)162)25-24-73(131)72(43-113-86(142)30-33-164-51-67-64-12-3-1-10-62(64)63-11-2-4-13-65(63)67)124-100(155)54(7-6-31-109-44-76(134)91(148)94(151)79(137)48-127)36-74(132)68(22-28-87(143)144)122-102(157)56(17-27-85(141)115-46-78(136)93(150)96(153)81(139)50-129)37-75(133)69(23-29-88(145)146)121-101(156)55(16-26-84(140)114-45-77(135)92(149)95(152)80(138)49-128)35-61(130)20-21-70(104(159)160)123-99(154)53-14-18-58(19-15-53)110-40-60-41-116-98-90(119-60)103(158)126-106(108)125-98/h1-5,8-15,18-19,38-39,41-42,52,54-56,67-70,72,76-82,91-96,109-110,127-129,134-139,148-153H,6-7,16-17,20-37,40,43-51H2,(H,111,112)(H,113,142)(H,114,140)(H,115,141)(H,121,156)(H,122,157)(H,123,154)(H,124,155)(H,143,144)(H,145,146)(H,159,160)(H,161,162)(H,117,118,120)(H3,108,116,125,126,158)/t54-,55-,56-,68+,69+,70+,72+,76+,77+,78+,79-,80-,81-,82?,91-,92-,93-,94-,95-,96-/m1/s1
• InChIKey: JMVQFSALDVSKFA-KPBTTYBXSA-N
• XLogP: -3.01
• TPSA: 935.27 Ų
• H-Bond Donors: 32
• H-Bond Acceptors: 47
• Rotatable Bonds: 79
• Heavy Atoms: 166
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2446.47
LogP ≤ 5	-3.01
H-Bond Donors ≤ 5	32
H-Bond Acceptors ≤ 10	47

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', '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,6S)-6-[2-[2-[[4-(3-bromoanilino)pyrido[3,4-d]pyrimidin-6-yl]amino]acetyl]oxyethyldisulfanyl]-6-carboxy-1-[3-(9H-fluoren-9-ylmethylsulfanyl)propanoylamino]-3-oxohexan-2-yl]carbamoyl]-1-carboxy-4-oxo-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,6S)-6-[2-[2-[[4-(3-bromoanilino)pyrido[3,4-d]pyrimidin-6-yl]amino]acetyl]oxyethyldisulfanyl]-6-carboxy-1-[3-(9H-fluoren-9-ylmethylsulfanyl)propanoylamino]-3-oxohexan-2-yl]carbamoyl]-1-carboxy-4-oxo-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 158962933) is (2S,7R)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-7-[[(3S,6R)-6-[[(3S,6R)-6-[[(2S,6S)-6-[2-[2-[[4-(3-bromoanilino)pyrido[3,4-d]pyrimidin-6-yl]amino]acetyl]oxyethyldisulfanyl]-6-carboxy-1-[3-(9H-fluoren-9-ylmethylsulfanyl)propanoylamino]-3-oxohexan-2-yl]carbamoyl]-1-carboxy-4-oxo-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,6S)-6-[2-[2-[[4-(3-bromoanilino)pyrido[3,4-d]pyrimidin-6-yl]amino]acetyl]oxyethyldisulfanyl]-6-carboxy-1-[3-(9H-fluoren-9-ylmethylsulfanyl)propanoylamino]-3-oxohexan-2-yl]carbamoyl]-1-carboxy-4-oxo-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,6S)-6-[2-[2-[[4-(3-bromoanilino)pyrido[3,4-d]pyrimidin-6-yl]amino]acetyl]oxyethyldisulfanyl]-6-carboxy-1-[3-(9H-fluoren-9-ylmethylsulfanyl)propanoylamino]-3-oxohexan-2-yl]carbamoyl]-1-carboxy-4-oxo-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)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](CCC(=O)O)C(=O)C[C@@H](CCCNC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)C(=O)N[C@@H](CNC(=O)CCSCC4c5ccccc5-c5ccccc54)C(=O)CCC(SSCCOC(=O)CNc4cc5c(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,6S)-6-[2-[2-[[4-(3-bromoanilino)pyrido[3,4-d]pyrimidin-6-yl]amino]acetyl]oxyethyldisulfanyl]-6-carboxy-1-[3-(9H-fluoren-9-ylmethylsulfanyl)propanoylamino]-3-oxohexan-2-yl]carbamoyl]-1-carboxy-4-oxo-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 JMVQFSALDVSKFA-KPBTTYBXSA-N. The full InChI is InChI=1S/C106H138BrN19O37S3/c107-57-8-5-9-59(38-57)120-97-66-39-83(111-42-71(66)117-52-118-97)112-47-89(147)163-32-34-165-166-82(105(161)162)25-24-73(131)72(43-113-86(142)30-33-164-51-67-64-12-3-1-10-62(64)63-11-2-4-13-65(63)67)124-100(155)54(7-6-31-109-44-76(134)91(148)94(151)79(137)48-127)36-74(132)68(22-28-87(143)144)122-102(157)56(17-27-85(141)115-46-78(136)93(150)96(153)81(139)50-129)37-75(133)69(23-29-88(145)146)121-101(156)55(16-26-84(140)114-45-77(135)92(149)95(152)80(138)49-128)35-61(130)20-21-70(104(159)160)123-99(154)53-14-18-58(19-15-53)110-40-60-41-116-98-90(119-60)103(158)126-106(108)125-98/h1-5,8-15,18-19,38-39,41-42,52,54-56,67-70,72,76-82,91-96,109-110,127-129,134-139,148-153H,6-7,16-17,20-37,40,43-51H2,(H,111,112)(H,113,142)(H,114,140)(H,115,141)(H,121,156)(H,122,157)(H,123,154)(H,124,155)(H,143,144)(H,145,146)(H,159,160)(H,161,162)(H,117,118,120)(H3,108,116,125,126,158)/t54-,55-,56-,68+,69+,70+,72+,76+,77+,78+,79-,80-,81-,82?,91-,92-,93-,94-,95-,96-/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,6S)-6-[2-[2-[[4-(3-bromoanilino)pyrido[3,4-d]pyrimidin-6-yl]amino]acetyl]oxyethyldisulfanyl]-6-carboxy-1-[3-(9H-fluoren-9-ylmethylsulfanyl)propanoylamino]-3-oxohexan-2-yl]carbamoyl]-1-carboxy-4-oxo-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,6S)-6-[2-[2-[[4-(3-bromoanilino)pyrido[3,4-d]pyrimidin-6-yl]amino]acetyl]oxyethyldisulfanyl]-6-carboxy-1-[3-(9H-fluoren-9-ylmethylsulfanyl)propanoylamino]-3-oxohexan-2-yl]carbamoyl]-1-carboxy-4-oxo-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 2446.47 g/mol, XLogP of -3.01, 79 rotatable bonds, 32 hydrogen bond donors, and 47 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,6S)-6-[2-[2-[[4-(3-bromoanilino)pyrido[3,4-d]pyrimidin-6-yl]amino]acetyl]oxyethyldisulfanyl]-6-carboxy-1-[3-(9H-fluoren-9-ylmethylsulfanyl)propanoylamino]-3-oxohexan-2-yl]carbamoyl]-1-carboxy-4-oxo-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 158962933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).