(2S,7R)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-7-[[(3S,6R)-1-carboxy-6-[[(3S)-1-carboxy-4-oxohexan-3-yl]carbamoyl]-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;(2R)-5-[[2-[2-[[2-carboxy-2-[[(2S)-2-methyl-5-oxo-5-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]pentanoyl]amino]ethyl]disulfanyl]ethoxy]-2-oxoethyl]amino]-2-[2-[4-[2-(2,4-diaminopteridin-6-yl)ethyl]phenyl]-2-oxoethyl]-5-oxopentanoic acid

C95H134N20O40S2 — CID 159100370

About (2S,7R)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-7-[[(3S,6R)-1-carboxy-6-[[(3S)-1-carboxy-4-oxohexan-3-yl]carbamoyl]-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;(2R)-5-[[2-[2-[[2-carboxy-2-[[(2S)-2-methyl-5-oxo-5-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]pentanoyl]amino]ethyl]disulfanyl]ethoxy]-2-oxoethyl]amino]-2-[2-[4-[2-(2,4-diaminopteridin-6-yl)ethyl]phenyl]-2-oxoethyl]-5-oxopentanoic acid

(2S,7R)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-7-[[(3S,6R)-1-carboxy-6-[[(3S)-1-carboxy-4-oxohexan-3-yl]carbamoyl]-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;(2R)-5-[[2-[2-[[2-carboxy-2-[[(2S)-2-methyl-5-oxo-5-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]pentanoyl]amino]ethyl]disulfanyl]ethoxy]-2-oxoethyl]amino]-2-[2-[4-[2-(2,4-diaminopteridin-6-yl)ethyl]phenyl]-2-oxoethyl]-5-oxopentanoic acid (PubChem CID 159100370) has the molecular formula C95H134N20O40S2 and a molecular weight of 2260.35 g/mol. Its IUPAC name is (2S,7R)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-7-[[(3S,6R)-1-carboxy-6-[[(3S)-1-carboxy-4-oxohexan-3-yl]carbamoyl]-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;(2R)-5-[[2-[2-[[2-carboxy-2-[[(2S)-2-methyl-5-oxo-5-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]pentanoyl]amino]ethyl]disulfanyl]ethoxy]-2-oxoethyl]amino]-2-[2-[4-[2-(2,4-diaminopteridin-6-yl)ethyl]phenyl]-2-oxoethyl]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: (2S,7R)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-7-[[(3S,6R)-1-carboxy-6-[[(3S)-1-carboxy-4-oxohexan-3-yl]carbamoyl]-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;(2R)-5-[[2-[2-[[2-carboxy-2-[[(2S)-2-methyl-5-oxo-5-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]pentanoyl]amino]ethyl]disulfanyl]ethoxy]-2-oxoethyl]amino]-2-[2-[4-[2-(2,4-diaminopteridin-6-yl)ethyl]phenyl]-2-oxoethyl]-5-oxopentanoic acid
• PubChem CID: 159100370
• Molecular Formula: C95H134N20O40S2
• Molecular Weight: 2260.35 g/mol
• Exact Mass: 2258.85
• IUPAC Name: (2S,7R)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-7-[[(3S,6R)-1-carboxy-6-[[(3S)-1-carboxy-4-oxohexan-3-yl]carbamoyl]-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;(2R)-5-[[2-[2-[[2-carboxy-2-[[(2S)-2-methyl-5-oxo-5-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]pentanoyl]amino]ethyl]disulfanyl]ethoxy]-2-oxoethyl]amino]-2-[2-[4-[2-(2,4-diaminopteridin-6-yl)ethyl]phenyl]-2-oxoethyl]-5-oxopentanoic acid
• SMILES: CCC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)NC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)CC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)NC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)CC(=O)CC[C@H](NC(=O)c1ccc(NCc2cnc3nc(N)[nH]c(=O)c3n2)cc1)C(=O)O.C[C@@H](CCC(=O)NC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)C(=O)NC(CSSCCOC(=O)CNC(=O)CC[C@H](CC(=O)c1ccc(CCc2cnc3nc(N)nc(N)c3n2)cc1)C(=O)O)C(=O)O
• InChI: InChI=1S/C55H79N11O25.C40H55N9O15S2/c1-2-34(70)31(11-15-42(78)79)62-52(88)27(6-14-41(77)59-22-37(73)46(83)48(85)39(75)24-68)18-35(71)32(12-16-43(80)81)63-51(87)26(5-13-40(76)58-21-36(72)45(82)47(84)38(74)23-67)17-30(69)9-10-33(54(90)91)64-50(86)25-3-7-28(8-4-25)57-19-29-20-60-49-44(61-29)53(89)66-55(56)65-49;1-20(2-10-29(54)43-16-27(52)33(57)34(58)28(53)18-50)37(59)47-25(39(62)63)19-66-65-13-12-64-31(56)17-44-30(55)11-8-23(38(60)61)14-26(51)22-6-3-21(4-7-22)5-9-24-15-45-36-32(46-24)35(41)48-40(42)49-36/h3-4,7-8,20,26-27,31-33,36-39,45-48,57,67-68,72-75,82-85H,2,5-6,9-19,21-24H2,1H3,(H,58,76)(H,59,77)(H,62,88)(H,63,87)(H,64,86)(H,78,79)(H,80,81)(H,90,91)(H3,56,60,65,66,89);3-4,6-7,15,20,23,25,27-28,33-34,50,52-53,57-58H,2,5,8-14,16-19H2,1H3,(H,43,54)(H,44,55)(H,47,59)(H,60,61)(H,62,63)(H4,41,42,45,48,49)/t26-,27-,31+,32+,33+,36+,37+,38-,39-,45-,46-,47-,48-;20-,23+,25?,27-,28+,33+,34+/m10/s1
• InChIKey: KDEWLQCPQUJBKD-VMODKZSZSA-N
• XLogP: -8.63
• TPSA: 1030.51 Ų
• H-Bond Donors: 33
• H-Bond Acceptors: 48
• Rotatable Bonds: 74
• Heavy Atoms: 157
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2260.35
LogP ≤ 5	-8.63
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'}

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)-1-carboxy-6-[[(3S)-1-carboxy-4-oxohexan-3-yl]carbamoyl]-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;(2R)-5-[[2-[2-[[2-carboxy-2-[[(2S)-2-methyl-5-oxo-5-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]pentanoyl]amino]ethyl]disulfanyl]ethoxy]-2-oxoethyl]amino]-2-[2-[4-[2-(2,4-diaminopteridin-6-yl)ethyl]phenyl]-2-oxoethyl]-5-oxopentanoic acid?

The IUPAC name of (2S,7R)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-7-[[(3S,6R)-1-carboxy-6-[[(3S)-1-carboxy-4-oxohexan-3-yl]carbamoyl]-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;(2R)-5-[[2-[2-[[2-carboxy-2-[[(2S)-2-methyl-5-oxo-5-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]pentanoyl]amino]ethyl]disulfanyl]ethoxy]-2-oxoethyl]amino]-2-[2-[4-[2-(2,4-diaminopteridin-6-yl)ethyl]phenyl]-2-oxoethyl]-5-oxopentanoic acid (CID 159100370) is (2S,7R)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-7-[[(3S,6R)-1-carboxy-6-[[(3S)-1-carboxy-4-oxohexan-3-yl]carbamoyl]-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;(2R)-5-[[2-[2-[[2-carboxy-2-[[(2S)-2-methyl-5-oxo-5-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]pentanoyl]amino]ethyl]disulfanyl]ethoxy]-2-oxoethyl]amino]-2-[2-[4-[2-(2,4-diaminopteridin-6-yl)ethyl]phenyl]-2-oxoethyl]-5-oxopentanoic 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)-1-carboxy-6-[[(3S)-1-carboxy-4-oxohexan-3-yl]carbamoyl]-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;(2R)-5-[[2-[2-[[2-carboxy-2-[[(2S)-2-methyl-5-oxo-5-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]pentanoyl]amino]ethyl]disulfanyl]ethoxy]-2-oxoethyl]amino]-2-[2-[4-[2-(2,4-diaminopteridin-6-yl)ethyl]phenyl]-2-oxoethyl]-5-oxopentanoic acid?

The canonical SMILES for (2S,7R)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-7-[[(3S,6R)-1-carboxy-6-[[(3S)-1-carboxy-4-oxohexan-3-yl]carbamoyl]-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;(2R)-5-[[2-[2-[[2-carboxy-2-[[(2S)-2-methyl-5-oxo-5-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]pentanoyl]amino]ethyl]disulfanyl]ethoxy]-2-oxoethyl]amino]-2-[2-[4-[2-(2,4-diaminopteridin-6-yl)ethyl]phenyl]-2-oxoethyl]-5-oxopentanoic acid is CCC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)NC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)CC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)NC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)CC(=O)CC[C@H](NC(=O)c1ccc(NCc2cnc3nc(N)[nH]c(=O)c3n2)cc1)C(=O)O.C[C@@H](CCC(=O)NC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)C(=O)NC(CSSCCOC(=O)CNC(=O)CC[C@H](CC(=O)c1ccc(CCc2cnc3nc(N)nc(N)c3n2)cc1)C(=O)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-[[(3S,6R)-1-carboxy-6-[[(3S)-1-carboxy-4-oxohexan-3-yl]carbamoyl]-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;(2R)-5-[[2-[2-[[2-carboxy-2-[[(2S)-2-methyl-5-oxo-5-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]pentanoyl]amino]ethyl]disulfanyl]ethoxy]-2-oxoethyl]amino]-2-[2-[4-[2-(2,4-diaminopteridin-6-yl)ethyl]phenyl]-2-oxoethyl]-5-oxopentanoic acid?

The InChIKey is KDEWLQCPQUJBKD-VMODKZSZSA-N. The full InChI is InChI=1S/C55H79N11O25.C40H55N9O15S2/c1-2-34(70)31(11-15-42(78)79)62-52(88)27(6-14-41(77)59-22-37(73)46(83)48(85)39(75)24-68)18-35(71)32(12-16-43(80)81)63-51(87)26(5-13-40(76)58-21-36(72)45(82)47(84)38(74)23-67)17-30(69)9-10-33(54(90)91)64-50(86)25-3-7-28(8-4-25)57-19-29-20-60-49-44(61-29)53(89)66-55(56)65-49;1-20(2-10-29(54)43-16-27(52)33(57)34(58)28(53)18-50)37(59)47-25(39(62)63)19-66-65-13-12-64-31(56)17-44-30(55)11-8-23(38(60)61)14-26(51)22-6-3-21(4-7-22)5-9-24-15-45-36-32(46-24)35(41)48-40(42)49-36/h3-4,7-8,20,26-27,31-33,36-39,45-48,57,67-68,72-75,82-85H,2,5-6,9-19,21-24H2,1H3,(H,58,76)(H,59,77)(H,62,88)(H,63,87)(H,64,86)(H,78,79)(H,80,81)(H,90,91)(H3,56,60,65,66,89);3-4,6-7,15,20,23,25,27-28,33-34,50,52-53,57-58H,2,5,8-14,16-19H2,1H3,(H,43,54)(H,44,55)(H,47,59)(H,60,61)(H,62,63)(H4,41,42,45,48,49)/t26-,27-,31+,32+,33+,36+,37+,38-,39-,45-,46-,47-,48-;20-,23+,25?,27-,28+,33+,34+/m10/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)-1-carboxy-6-[[(3S)-1-carboxy-4-oxohexan-3-yl]carbamoyl]-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;(2R)-5-[[2-[2-[[2-carboxy-2-[[(2S)-2-methyl-5-oxo-5-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]pentanoyl]amino]ethyl]disulfanyl]ethoxy]-2-oxoethyl]amino]-2-[2-[4-[2-(2,4-diaminopteridin-6-yl)ethyl]phenyl]-2-oxoethyl]-5-oxopentanoic acid?

(2S,7R)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-7-[[(3S,6R)-1-carboxy-6-[[(3S)-1-carboxy-4-oxohexan-3-yl]carbamoyl]-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;(2R)-5-[[2-[2-[[2-carboxy-2-[[(2S)-2-methyl-5-oxo-5-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]pentanoyl]amino]ethyl]disulfanyl]ethoxy]-2-oxoethyl]amino]-2-[2-[4-[2-(2,4-diaminopteridin-6-yl)ethyl]phenyl]-2-oxoethyl]-5-oxopentanoic acid has a molecular weight of 2260.35 g/mol, XLogP of -8.63, 74 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)-1-carboxy-6-[[(3S)-1-carboxy-4-oxohexan-3-yl]carbamoyl]-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;(2R)-5-[[2-[2-[[2-carboxy-2-[[(2S)-2-methyl-5-oxo-5-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]pentanoyl]amino]ethyl]disulfanyl]ethoxy]-2-oxoethyl]amino]-2-[2-[4-[2-(2,4-diaminopteridin-6-yl)ethyl]phenyl]-2-oxoethyl]-5-oxopentanoic acid is sourced from PubChem (CID 159100370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).