(2S,7R)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-7-[[(3S,6R)-1-carboxy-6-[[(3S,6R)-1-carboxy-6-[[(2S,5R)-5-carboxy-1-[3-(9H-fluoren-9-ylmethylsulfanyl)propanoylamino]-3-oxo-6-(pyridin-2-yldisulfanyl)hexan-2-yl]carbamoyl]-4,9-dioxo-9-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]nonan-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;methane

C95H129N15O36S3 — CID 157257122

About (2S,7R)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-7-[[(3S,6R)-1-carboxy-6-[[(3S,6R)-1-carboxy-6-[[(2S,5R)-5-carboxy-1-[3-(9H-fluoren-9-ylmethylsulfanyl)propanoylamino]-3-oxo-6-(pyridin-2-yldisulfanyl)hexan-2-yl]carbamoyl]-4,9-dioxo-9-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]nonan-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;methane

(2S,7R)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-7-[[(3S,6R)-1-carboxy-6-[[(3S,6R)-1-carboxy-6-[[(2S,5R)-5-carboxy-1-[3-(9H-fluoren-9-ylmethylsulfanyl)propanoylamino]-3-oxo-6-(pyridin-2-yldisulfanyl)hexan-2-yl]carbamoyl]-4,9-dioxo-9-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]nonan-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;methane (PubChem CID 157257122) has the molecular formula C95H129N15O36S3 and a molecular weight of 2153.35 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,6R)-1-carboxy-6-[[(2S,5R)-5-carboxy-1-[3-(9H-fluoren-9-ylmethylsulfanyl)propanoylamino]-3-oxo-6-(pyridin-2-yldisulfanyl)hexan-2-yl]carbamoyl]-4,9-dioxo-9-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]nonan-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;methane.

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,6R)-1-carboxy-6-[[(2S,5R)-5-carboxy-1-[3-(9H-fluoren-9-ylmethylsulfanyl)propanoylamino]-3-oxo-6-(pyridin-2-yldisulfanyl)hexan-2-yl]carbamoyl]-4,9-dioxo-9-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]nonan-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;methane
• PubChem CID: 157257122
• Molecular Formula: C95H129N15O36S3
• Molecular Weight: 2153.35 g/mol
• Exact Mass: 2151.79
• IUPAC Name: (2S,7R)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-7-[[(3S,6R)-1-carboxy-6-[[(3S,6R)-1-carboxy-6-[[(2S,5R)-5-carboxy-1-[3-(9H-fluoren-9-ylmethylsulfanyl)propanoylamino]-3-oxo-6-(pyridin-2-yldisulfanyl)hexan-2-yl]carbamoyl]-4,9-dioxo-9-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]nonan-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;methane
• SMILES: C.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](CCC(=O)NC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)C(=O)N[C@@H](CNC(=O)CCSCC4c5ccccc5-c5ccccc54)C(=O)C[C@@H](CSSc4ccccn4)C(=O)O)C(=O)O)cc3)nc2c(=O)[nH]1
• InChI: InChI=1S/C94H125N15O36S3.CH4/c95-94-108-86-79(91(141)109-94)103-52(36-102-86)35-97-51-17-12-46(13-18-51)87(137)106-61(93(144)145)20-19-53(113)31-47(14-23-72(123)99-38-66(117)80(131)83(134)69(120)41-110)88(138)104-59(21-26-77(127)128)63(114)32-48(15-24-73(124)100-39-67(118)81(132)84(135)70(121)42-111)89(139)105-60(22-27-78(129)130)64(115)33-49(16-25-74(125)101-40-68(119)82(133)85(136)71(122)43-112)90(140)107-62(65(116)34-50(92(142)143)44-147-148-76-11-5-6-29-96-76)37-98-75(126)28-30-146-45-58-56-9-3-1-7-54(56)55-8-2-4-10-57(55)58;/h1-13,17-18,29,36,47-50,58-62,66-71,80-85,97,110-112,117-122,131-136H,14-16,19-28,30-35,37-45H2,(H,98,126)(H,99,123)(H,100,124)(H,101,125)(H,104,138)(H,105,139)(H,106,137)(H,107,140)(H,127,128)(H,129,130)(H,142,143)(H,144,145)(H3,95,102,108,109,141);1H4/t47-,48-,49-,50+,59+,60+,61+,62+,66+,67+,68+,69-,70-,71-,80-,81-,82-,83-,84-,85-;/m1./s1
• InChIKey: AXACITIZLOUWLG-LMUYVCRDSA-N
• XLogP: -5.04
• TPSA: 876.20 Ų
• H-Bond Donors: 30
• H-Bond Acceptors: 41
• Rotatable Bonds: 71
• Heavy Atoms: 149
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2153.35
LogP ≤ 5	-5.04
H-Bond Donors ≤ 5	30
H-Bond Acceptors ≤ 10	41

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,6R)-1-carboxy-6-[[(2S,5R)-5-carboxy-1-[3-(9H-fluoren-9-ylmethylsulfanyl)propanoylamino]-3-oxo-6-(pyridin-2-yldisulfanyl)hexan-2-yl]carbamoyl]-4,9-dioxo-9-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]nonan-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;methane?

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,6R)-1-carboxy-6-[[(2S,5R)-5-carboxy-1-[3-(9H-fluoren-9-ylmethylsulfanyl)propanoylamino]-3-oxo-6-(pyridin-2-yldisulfanyl)hexan-2-yl]carbamoyl]-4,9-dioxo-9-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]nonan-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;methane (CID 157257122) is (2S,7R)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-7-[[(3S,6R)-1-carboxy-6-[[(3S,6R)-1-carboxy-6-[[(2S,5R)-5-carboxy-1-[3-(9H-fluoren-9-ylmethylsulfanyl)propanoylamino]-3-oxo-6-(pyridin-2-yldisulfanyl)hexan-2-yl]carbamoyl]-4,9-dioxo-9-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]nonan-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;methane.

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,6R)-1-carboxy-6-[[(2S,5R)-5-carboxy-1-[3-(9H-fluoren-9-ylmethylsulfanyl)propanoylamino]-3-oxo-6-(pyridin-2-yldisulfanyl)hexan-2-yl]carbamoyl]-4,9-dioxo-9-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]nonan-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;methane?

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,6R)-1-carboxy-6-[[(2S,5R)-5-carboxy-1-[3-(9H-fluoren-9-ylmethylsulfanyl)propanoylamino]-3-oxo-6-(pyridin-2-yldisulfanyl)hexan-2-yl]carbamoyl]-4,9-dioxo-9-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]nonan-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;methane is C.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](CCC(=O)NC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)C(=O)N[C@@H](CNC(=O)CCSCC4c5ccccc5-c5ccccc54)C(=O)C[C@@H](CSSc4ccccn4)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)-1-carboxy-6-[[(3S,6R)-1-carboxy-6-[[(2S,5R)-5-carboxy-1-[3-(9H-fluoren-9-ylmethylsulfanyl)propanoylamino]-3-oxo-6-(pyridin-2-yldisulfanyl)hexan-2-yl]carbamoyl]-4,9-dioxo-9-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]nonan-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;methane?

The InChIKey is AXACITIZLOUWLG-LMUYVCRDSA-N. The full InChI is InChI=1S/C94H125N15O36S3.CH4/c95-94-108-86-79(91(141)109-94)103-52(36-102-86)35-97-51-17-12-46(13-18-51)87(137)106-61(93(144)145)20-19-53(113)31-47(14-23-72(123)99-38-66(117)80(131)83(134)69(120)41-110)88(138)104-59(21-26-77(127)128)63(114)32-48(15-24-73(124)100-39-67(118)81(132)84(135)70(121)42-111)89(139)105-60(22-27-78(129)130)64(115)33-49(16-25-74(125)101-40-68(119)82(133)85(136)71(122)43-112)90(140)107-62(65(116)34-50(92(142)143)44-147-148-76-11-5-6-29-96-76)37-98-75(126)28-30-146-45-58-56-9-3-1-7-54(56)55-8-2-4-10-57(55)58;/h1-13,17-18,29,36,47-50,58-62,66-71,80-85,97,110-112,117-122,131-136H,14-16,19-28,30-35,37-45H2,(H,98,126)(H,99,123)(H,100,124)(H,101,125)(H,104,138)(H,105,139)(H,106,137)(H,107,140)(H,127,128)(H,129,130)(H,142,143)(H,144,145)(H3,95,102,108,109,141);1H4/t47-,48-,49-,50+,59+,60+,61+,62+,66+,67+,68+,69-,70-,71-,80-,81-,82-,83-,84-,85-;/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)-1-carboxy-6-[[(3S,6R)-1-carboxy-6-[[(2S,5R)-5-carboxy-1-[3-(9H-fluoren-9-ylmethylsulfanyl)propanoylamino]-3-oxo-6-(pyridin-2-yldisulfanyl)hexan-2-yl]carbamoyl]-4,9-dioxo-9-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]nonan-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;methane?

(2S,7R)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-7-[[(3S,6R)-1-carboxy-6-[[(3S,6R)-1-carboxy-6-[[(2S,5R)-5-carboxy-1-[3-(9H-fluoren-9-ylmethylsulfanyl)propanoylamino]-3-oxo-6-(pyridin-2-yldisulfanyl)hexan-2-yl]carbamoyl]-4,9-dioxo-9-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]nonan-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;methane has a molecular weight of 2153.35 g/mol, XLogP of -5.04, 71 rotatable bonds, 30 hydrogen bond donors, and 41 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,6R)-1-carboxy-6-[[(2S,5R)-5-carboxy-1-[3-(9H-fluoren-9-ylmethylsulfanyl)propanoylamino]-3-oxo-6-(pyridin-2-yldisulfanyl)hexan-2-yl]carbamoyl]-4,9-dioxo-9-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]nonan-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;methane is sourced from PubChem (CID 157257122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).