(2S,7S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-7-[[(4S,7S)-8-[[(2S,5S)-1-carboxy-5-[[3-(9H-fluoren-9-ylmethylsulfanyl)propanoylamino]methyl]-6-(methylamino)-3,6-dioxohexan-2-yl]amino]-7-(carboxymethyl)-5,8-dioxooct-1-en-4-yl]carbamoyl]-5-oxononanedioic acid;(2R,5S)-2-[[2-[[3-hydroxy-2-methyl-6-[[(1S,3R)-3,4,12-trihydroxy-3-(2-hydroxyacetyl)-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]oxan-4-yl]carbamoyloxy]ethyldisulfanyl]methyl]-5-methyl-4-oxoheptanedioic acid

C99H112N12O35S3 — CID 160598309

About (2S,7S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-7-[[(4S,7S)-8-[[(2S,5S)-1-carboxy-5-[[3-(9H-fluoren-9-ylmethylsulfanyl)propanoylamino]methyl]-6-(methylamino)-3,6-dioxohexan-2-yl]amino]-7-(carboxymethyl)-5,8-dioxooct-1-en-4-yl]carbamoyl]-5-oxononanedioic acid;(2R,5S)-2-[[2-[[3-hydroxy-2-methyl-6-[[(1S,3R)-3,4,12-trihydroxy-3-(2-hydroxyacetyl)-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]oxan-4-yl]carbamoyloxy]ethyldisulfanyl]methyl]-5-methyl-4-oxoheptanedioic acid

(2S,7S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-7-[[(4S,7S)-8-[[(2S,5S)-1-carboxy-5-[[3-(9H-fluoren-9-ylmethylsulfanyl)propanoylamino]methyl]-6-(methylamino)-3,6-dioxohexan-2-yl]amino]-7-(carboxymethyl)-5,8-dioxooct-1-en-4-yl]carbamoyl]-5-oxononanedioic acid;(2R,5S)-2-[[2-[[3-hydroxy-2-methyl-6-[[(1S,3R)-3,4,12-trihydroxy-3-(2-hydroxyacetyl)-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]oxan-4-yl]carbamoyloxy]ethyldisulfanyl]methyl]-5-methyl-4-oxoheptanedioic acid (PubChem CID 160598309) has the molecular formula C99H112N12O35S3 and a molecular weight of 2126.23 g/mol. Its IUPAC name is (2S,7S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-7-[[(4S,7S)-8-[[(2S,5S)-1-carboxy-5-[[3-(9H-fluoren-9-ylmethylsulfanyl)propanoylamino]methyl]-6-(methylamino)-3,6-dioxohexan-2-yl]amino]-7-(carboxymethyl)-5,8-dioxooct-1-en-4-yl]carbamoyl]-5-oxononanedioic acid;(2R,5S)-2-[[2-[[3-hydroxy-2-methyl-6-[[(1S,3R)-3,4,12-trihydroxy-3-(2-hydroxyacetyl)-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]oxan-4-yl]carbamoyloxy]ethyldisulfanyl]methyl]-5-methyl-4-oxoheptanedioic acid.

Molecular Properties

• Compound Name: (2S,7S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-7-[[(4S,7S)-8-[[(2S,5S)-1-carboxy-5-[[3-(9H-fluoren-9-ylmethylsulfanyl)propanoylamino]methyl]-6-(methylamino)-3,6-dioxohexan-2-yl]amino]-7-(carboxymethyl)-5,8-dioxooct-1-en-4-yl]carbamoyl]-5-oxononanedioic acid;(2R,5S)-2-[[2-[[3-hydroxy-2-methyl-6-[[(1S,3R)-3,4,12-trihydroxy-3-(2-hydroxyacetyl)-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]oxan-4-yl]carbamoyloxy]ethyldisulfanyl]methyl]-5-methyl-4-oxoheptanedioic acid
• PubChem CID: 160598309
• Molecular Formula: C99H112N12O35S3
• Molecular Weight: 2126.23 g/mol
• Exact Mass: 2124.65
• IUPAC Name: (2S,7S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-7-[[(4S,7S)-8-[[(2S,5S)-1-carboxy-5-[[3-(9H-fluoren-9-ylmethylsulfanyl)propanoylamino]methyl]-6-(methylamino)-3,6-dioxohexan-2-yl]amino]-7-(carboxymethyl)-5,8-dioxooct-1-en-4-yl]carbamoyl]-5-oxononanedioic acid;(2R,5S)-2-[[2-[[3-hydroxy-2-methyl-6-[[(1S,3R)-3,4,12-trihydroxy-3-(2-hydroxyacetyl)-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]oxan-4-yl]carbamoyloxy]ethyldisulfanyl]methyl]-5-methyl-4-oxoheptanedioic acid
• SMILES: C=CC[C@H](NC(=O)[C@H](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](CC(=O)O)C(=O)C[C@@H](CNC(=O)CCSCC1c2ccccc2-c2ccccc21)C(=O)NC.COc1cccc2c1C(=O)c1c(cc3c(c1O)[C@@H](OC1CC(NC(=O)OCCSSC[C@H](CC(=O)[C@@H](C)CC(=O)O)C(=O)O)C(O)C(C)O1)C[C@](O)(C(=O)CO)C3O)C2=O
• InChI: InChI=1S/C60H67N11O17S.C39H45NO18S2/c1-3-8-43(67-56(84)32(24-49(76)77)21-37(72)17-18-44(59(87)88)68-55(83)31-13-15-35(16-14-31)63-28-36-29-65-53-52(66-36)58(86)71-60(61)70-53)46(73)22-33(25-50(78)79)57(85)69-45(26-51(80)81)47(74)23-34(54(82)62-2)27-64-48(75)19-20-89-30-42-40-11-6-4-9-38(40)39-10-5-7-12-41(39)42;1-16(9-27(44)45)23(42)10-18(37(51)52)15-60-59-8-7-56-38(53)40-22-12-28(57-17(2)32(22)46)58-25-13-39(54,26(43)14-41)36(50)21-11-20-31(35(49)30(21)25)34(48)29-19(33(20)47)5-4-6-24(29)55-3/h3-7,9-16,29,32-34,42-45,63H,1,8,17-28,30H2,2H3,(H,62,82)(H,64,75)(H,67,84)(H,68,83)(H,69,85)(H,76,77)(H,78,79)(H,80,81)(H,87,88)(H3,61,65,70,71,86);4-6,11,16-18,22,25,28,32,36,41,46,49-50,54H,7-10,12-15H2,1-3H3,(H,40,53)(H,44,45)(H,51,52)/t32-,33-,34-,43-,44-,45-;16-,17?,18-,22?,25-,28?,32?,36?,39-/m00/s1
• InChIKey: RDXYEXSZJABSGT-JYEUMUGWSA-N
• XLogP: 4.07
• TPSA: 765.54 Ų
• H-Bond Donors: 20
• H-Bond Acceptors: 37
• Rotatable Bonds: 55
• Heavy Atoms: 149
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2126.23
LogP ≤ 5	4.07
H-Bond Donors ≤ 5	20
H-Bond Acceptors ≤ 10	37

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S,7S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-7-[[(4S,7S)-8-[[(2S,5S)-1-carboxy-5-[[3-(9H-fluoren-9-ylmethylsulfanyl)propanoylamino]methyl]-6-(methylamino)-3,6-dioxohexan-2-yl]amino]-7-(carboxymethyl)-5,8-dioxooct-1-en-4-yl]carbamoyl]-5-oxononanedioic acid;(2R,5S)-2-[[2-[[3-hydroxy-2-methyl-6-[[(1S,3R)-3,4,12-trihydroxy-3-(2-hydroxyacetyl)-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]oxan-4-yl]carbamoyloxy]ethyldisulfanyl]methyl]-5-methyl-4-oxoheptanedioic acid?

The IUPAC name of (2S,7S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-7-[[(4S,7S)-8-[[(2S,5S)-1-carboxy-5-[[3-(9H-fluoren-9-ylmethylsulfanyl)propanoylamino]methyl]-6-(methylamino)-3,6-dioxohexan-2-yl]amino]-7-(carboxymethyl)-5,8-dioxooct-1-en-4-yl]carbamoyl]-5-oxononanedioic acid;(2R,5S)-2-[[2-[[3-hydroxy-2-methyl-6-[[(1S,3R)-3,4,12-trihydroxy-3-(2-hydroxyacetyl)-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]oxan-4-yl]carbamoyloxy]ethyldisulfanyl]methyl]-5-methyl-4-oxoheptanedioic acid (CID 160598309) is (2S,7S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-7-[[(4S,7S)-8-[[(2S,5S)-1-carboxy-5-[[3-(9H-fluoren-9-ylmethylsulfanyl)propanoylamino]methyl]-6-(methylamino)-3,6-dioxohexan-2-yl]amino]-7-(carboxymethyl)-5,8-dioxooct-1-en-4-yl]carbamoyl]-5-oxononanedioic acid;(2R,5S)-2-[[2-[[3-hydroxy-2-methyl-6-[[(1S,3R)-3,4,12-trihydroxy-3-(2-hydroxyacetyl)-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]oxan-4-yl]carbamoyloxy]ethyldisulfanyl]methyl]-5-methyl-4-oxoheptanedioic acid.

What is the SMILES notation for (2S,7S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-7-[[(4S,7S)-8-[[(2S,5S)-1-carboxy-5-[[3-(9H-fluoren-9-ylmethylsulfanyl)propanoylamino]methyl]-6-(methylamino)-3,6-dioxohexan-2-yl]amino]-7-(carboxymethyl)-5,8-dioxooct-1-en-4-yl]carbamoyl]-5-oxononanedioic acid;(2R,5S)-2-[[2-[[3-hydroxy-2-methyl-6-[[(1S,3R)-3,4,12-trihydroxy-3-(2-hydroxyacetyl)-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]oxan-4-yl]carbamoyloxy]ethyldisulfanyl]methyl]-5-methyl-4-oxoheptanedioic acid?

The canonical SMILES for (2S,7S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-7-[[(4S,7S)-8-[[(2S,5S)-1-carboxy-5-[[3-(9H-fluoren-9-ylmethylsulfanyl)propanoylamino]methyl]-6-(methylamino)-3,6-dioxohexan-2-yl]amino]-7-(carboxymethyl)-5,8-dioxooct-1-en-4-yl]carbamoyl]-5-oxononanedioic acid;(2R,5S)-2-[[2-[[3-hydroxy-2-methyl-6-[[(1S,3R)-3,4,12-trihydroxy-3-(2-hydroxyacetyl)-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]oxan-4-yl]carbamoyloxy]ethyldisulfanyl]methyl]-5-methyl-4-oxoheptanedioic acid is C=CC[C@H](NC(=O)[C@H](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](CC(=O)O)C(=O)C[C@@H](CNC(=O)CCSCC1c2ccccc2-c2ccccc21)C(=O)NC.COc1cccc2c1C(=O)c1c(cc3c(c1O)[C@@H](OC1CC(NC(=O)OCCSSC[C@H](CC(=O)[C@@H](C)CC(=O)O)C(=O)O)C(O)C(C)O1)C[C@](O)(C(=O)CO)C3O)C2=O.

What is the InChIKey of (2S,7S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-7-[[(4S,7S)-8-[[(2S,5S)-1-carboxy-5-[[3-(9H-fluoren-9-ylmethylsulfanyl)propanoylamino]methyl]-6-(methylamino)-3,6-dioxohexan-2-yl]amino]-7-(carboxymethyl)-5,8-dioxooct-1-en-4-yl]carbamoyl]-5-oxononanedioic acid;(2R,5S)-2-[[2-[[3-hydroxy-2-methyl-6-[[(1S,3R)-3,4,12-trihydroxy-3-(2-hydroxyacetyl)-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]oxan-4-yl]carbamoyloxy]ethyldisulfanyl]methyl]-5-methyl-4-oxoheptanedioic acid?

The InChIKey is RDXYEXSZJABSGT-JYEUMUGWSA-N. The full InChI is InChI=1S/C60H67N11O17S.C39H45NO18S2/c1-3-8-43(67-56(84)32(24-49(76)77)21-37(72)17-18-44(59(87)88)68-55(83)31-13-15-35(16-14-31)63-28-36-29-65-53-52(66-36)58(86)71-60(61)70-53)46(73)22-33(25-50(78)79)57(85)69-45(26-51(80)81)47(74)23-34(54(82)62-2)27-64-48(75)19-20-89-30-42-40-11-6-4-9-38(40)39-10-5-7-12-41(39)42;1-16(9-27(44)45)23(42)10-18(37(51)52)15-60-59-8-7-56-38(53)40-22-12-28(57-17(2)32(22)46)58-25-13-39(54,26(43)14-41)36(50)21-11-20-31(35(49)30(21)25)34(48)29-19(33(20)47)5-4-6-24(29)55-3/h3-7,9-16,29,32-34,42-45,63H,1,8,17-28,30H2,2H3,(H,62,82)(H,64,75)(H,67,84)(H,68,83)(H,69,85)(H,76,77)(H,78,79)(H,80,81)(H,87,88)(H3,61,65,70,71,86);4-6,11,16-18,22,25,28,32,36,41,46,49-50,54H,7-10,12-15H2,1-3H3,(H,40,53)(H,44,45)(H,51,52)/t32-,33-,34-,43-,44-,45-;16-,17?,18-,22?,25-,28?,32?,36?,39-/m00/s1.

What are the key properties of (2S,7S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-7-[[(4S,7S)-8-[[(2S,5S)-1-carboxy-5-[[3-(9H-fluoren-9-ylmethylsulfanyl)propanoylamino]methyl]-6-(methylamino)-3,6-dioxohexan-2-yl]amino]-7-(carboxymethyl)-5,8-dioxooct-1-en-4-yl]carbamoyl]-5-oxononanedioic acid;(2R,5S)-2-[[2-[[3-hydroxy-2-methyl-6-[[(1S,3R)-3,4,12-trihydroxy-3-(2-hydroxyacetyl)-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]oxan-4-yl]carbamoyloxy]ethyldisulfanyl]methyl]-5-methyl-4-oxoheptanedioic acid?

(2S,7S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-7-[[(4S,7S)-8-[[(2S,5S)-1-carboxy-5-[[3-(9H-fluoren-9-ylmethylsulfanyl)propanoylamino]methyl]-6-(methylamino)-3,6-dioxohexan-2-yl]amino]-7-(carboxymethyl)-5,8-dioxooct-1-en-4-yl]carbamoyl]-5-oxononanedioic acid;(2R,5S)-2-[[2-[[3-hydroxy-2-methyl-6-[[(1S,3R)-3,4,12-trihydroxy-3-(2-hydroxyacetyl)-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]oxan-4-yl]carbamoyloxy]ethyldisulfanyl]methyl]-5-methyl-4-oxoheptanedioic acid has a molecular weight of 2126.23 g/mol, XLogP of 4.07, 55 rotatable bonds, 20 hydrogen bond donors, and 37 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,7S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-7-[[(4S,7S)-8-[[(2S,5S)-1-carboxy-5-[[3-(9H-fluoren-9-ylmethylsulfanyl)propanoylamino]methyl]-6-(methylamino)-3,6-dioxohexan-2-yl]amino]-7-(carboxymethyl)-5,8-dioxooct-1-en-4-yl]carbamoyl]-5-oxononanedioic acid;(2R,5S)-2-[[2-[[3-hydroxy-2-methyl-6-[[(1S,3R)-3,4,12-trihydroxy-3-(2-hydroxyacetyl)-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]oxan-4-yl]carbamoyloxy]ethyldisulfanyl]methyl]-5-methyl-4-oxoheptanedioic acid is sourced from PubChem (CID 160598309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).