2-[[(2R,7S)-7-amino-7-carboxy-2-[(3-carboxy-1-methoxy-1-oxopropan-2-yl)sulfanylmethyl]-4-oxoheptanoyl]amino]acetate;3-[(2R,7S)-7-amino-2-(carboxymethylcarbamoyl)-4,8-dioxononyl]sulfanyl-4-methoxy-4-oxobutanoate;3-[(2R,7S)-7-amino-2-(carboxymethylcarbamoyl)-4,8-dioxononyl]sulfanyl-4-methoxy-4-oxobutanoic acid;methane;molecular hydrogen

C53H98N6O28S3-2 — CID 159121151

About 2-[[(2R,7S)-7-amino-7-carboxy-2-[(3-carboxy-1-methoxy-1-oxopropan-2-yl)sulfanylmethyl]-4-oxoheptanoyl]amino]acetate;3-[(2R,7S)-7-amino-2-(carboxymethylcarbamoyl)-4,8-dioxononyl]sulfanyl-4-methoxy-4-oxobutanoate;3-[(2R,7S)-7-amino-2-(carboxymethylcarbamoyl)-4,8-dioxononyl]sulfanyl-4-methoxy-4-oxobutanoic acid;methane;molecular hydrogen

2-[[(2R,7S)-7-amino-7-carboxy-2-[(3-carboxy-1-methoxy-1-oxopropan-2-yl)sulfanylmethyl]-4-oxoheptanoyl]amino]acetate;3-[(2R,7S)-7-amino-2-(carboxymethylcarbamoyl)-4,8-dioxononyl]sulfanyl-4-methoxy-4-oxobutanoate;3-[(2R,7S)-7-amino-2-(carboxymethylcarbamoyl)-4,8-dioxononyl]sulfanyl-4-methoxy-4-oxobutanoic acid;methane;molecular hydrogen (PubChem CID 159121151) has the molecular formula C53H98N6O28S3-2 and a molecular weight of 1363.58 g/mol. Its IUPAC name is 2-[[(2R,7S)-7-amino-7-carboxy-2-[(3-carboxy-1-methoxy-1-oxopropan-2-yl)sulfanylmethyl]-4-oxoheptanoyl]amino]acetate;3-[(2R,7S)-7-amino-2-(carboxymethylcarbamoyl)-4,8-dioxononyl]sulfanyl-4-methoxy-4-oxobutanoate;3-[(2R,7S)-7-amino-2-(carboxymethylcarbamoyl)-4,8-dioxononyl]sulfanyl-4-methoxy-4-oxobutanoic acid;methane;molecular hydrogen.

Molecular Properties

• Compound Name: 2-[[(2R,7S)-7-amino-7-carboxy-2-[(3-carboxy-1-methoxy-1-oxopropan-2-yl)sulfanylmethyl]-4-oxoheptanoyl]amino]acetate;3-[(2R,7S)-7-amino-2-(carboxymethylcarbamoyl)-4,8-dioxononyl]sulfanyl-4-methoxy-4-oxobutanoate;3-[(2R,7S)-7-amino-2-(carboxymethylcarbamoyl)-4,8-dioxononyl]sulfanyl-4-methoxy-4-oxobutanoic acid;methane;molecular hydrogen
• PubChem CID: 159121151
• Molecular Formula: C53H98N6O28S3-2
• Molecular Weight: 1363.58 g/mol
• Exact Mass: 1362.56
• IUPAC Name: 2-[[(2R,7S)-7-amino-7-carboxy-2-[(3-carboxy-1-methoxy-1-oxopropan-2-yl)sulfanylmethyl]-4-oxoheptanoyl]amino]acetate;3-[(2R,7S)-7-amino-2-(carboxymethylcarbamoyl)-4,8-dioxononyl]sulfanyl-4-methoxy-4-oxobutanoate;3-[(2R,7S)-7-amino-2-(carboxymethylcarbamoyl)-4,8-dioxononyl]sulfanyl-4-methoxy-4-oxobutanoic acid;methane;molecular hydrogen
• SMILES: C.C.C.COC(=O)C(CC(=O)O)SC[C@H](CC(=O)CC[C@H](N)C(=O)O)C(=O)NCC(=O)[O-].COC(=O)C(CC(=O)O)SC[C@H](CC(=O)CC[C@H](N)C(C)=O)C(=O)NCC(=O)O.COC(=O)C(CC(=O)[O-])SC[C@H](CC(=O)CC[C@H](N)C(C)=O)C(=O)NCC(=O)O.[H][H].[H][H].[H][H].[H][H].[H][H].[H][H]
• InChI: InChI=1S/2C17H26N2O9S.C16H24N2O10S.3CH4.6H2/c2*1-9(20)12(18)4-3-11(21)5-10(16(26)19-7-15(24)25)8-29-13(6-14(22)23)17(27)28-2;1-28-16(27)11(5-12(20)21)29-7-8(14(24)18-6-13(22)23)4-9(19)2-3-10(17)15(25)26;;;;;;;;;/h2*10,12-13H,3-8,18H2,1-2H3,(H,19,26)(H,22,23)(H,24,25);8,10-11H,2-7,17H2,1H3,(H,18,24)(H,20,21)(H,22,23)(H,25,26);3*1H4;6*1H/p-2/t2*10-,12-,13?;8-,10-,11?;;;;;;;;;/m000........./s1
• InChIKey: KFSBWAHQXZXRFL-WACDXNBRSA-L
• XLogP: -2.16
• TPSA: 596.37 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 29
• Rotatable Bonds: 45
• Heavy Atoms: 90
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1363.58
LogP ≤ 5	-2.16
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	29

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[(2R,7S)-7-amino-7-carboxy-2-[(3-carboxy-1-methoxy-1-oxopropan-2-yl)sulfanylmethyl]-4-oxoheptanoyl]amino]acetate;3-[(2R,7S)-7-amino-2-(carboxymethylcarbamoyl)-4,8-dioxononyl]sulfanyl-4-methoxy-4-oxobutanoate;3-[(2R,7S)-7-amino-2-(carboxymethylcarbamoyl)-4,8-dioxononyl]sulfanyl-4-methoxy-4-oxobutanoic acid;methane;molecular hydrogen?

The IUPAC name of 2-[[(2R,7S)-7-amino-7-carboxy-2-[(3-carboxy-1-methoxy-1-oxopropan-2-yl)sulfanylmethyl]-4-oxoheptanoyl]amino]acetate;3-[(2R,7S)-7-amino-2-(carboxymethylcarbamoyl)-4,8-dioxononyl]sulfanyl-4-methoxy-4-oxobutanoate;3-[(2R,7S)-7-amino-2-(carboxymethylcarbamoyl)-4,8-dioxononyl]sulfanyl-4-methoxy-4-oxobutanoic acid;methane;molecular hydrogen (CID 159121151) is 2-[[(2R,7S)-7-amino-7-carboxy-2-[(3-carboxy-1-methoxy-1-oxopropan-2-yl)sulfanylmethyl]-4-oxoheptanoyl]amino]acetate;3-[(2R,7S)-7-amino-2-(carboxymethylcarbamoyl)-4,8-dioxononyl]sulfanyl-4-methoxy-4-oxobutanoate;3-[(2R,7S)-7-amino-2-(carboxymethylcarbamoyl)-4,8-dioxononyl]sulfanyl-4-methoxy-4-oxobutanoic acid;methane;molecular hydrogen.

What is the SMILES notation for 2-[[(2R,7S)-7-amino-7-carboxy-2-[(3-carboxy-1-methoxy-1-oxopropan-2-yl)sulfanylmethyl]-4-oxoheptanoyl]amino]acetate;3-[(2R,7S)-7-amino-2-(carboxymethylcarbamoyl)-4,8-dioxononyl]sulfanyl-4-methoxy-4-oxobutanoate;3-[(2R,7S)-7-amino-2-(carboxymethylcarbamoyl)-4,8-dioxononyl]sulfanyl-4-methoxy-4-oxobutanoic acid;methane;molecular hydrogen?

The canonical SMILES for 2-[[(2R,7S)-7-amino-7-carboxy-2-[(3-carboxy-1-methoxy-1-oxopropan-2-yl)sulfanylmethyl]-4-oxoheptanoyl]amino]acetate;3-[(2R,7S)-7-amino-2-(carboxymethylcarbamoyl)-4,8-dioxononyl]sulfanyl-4-methoxy-4-oxobutanoate;3-[(2R,7S)-7-amino-2-(carboxymethylcarbamoyl)-4,8-dioxononyl]sulfanyl-4-methoxy-4-oxobutanoic acid;methane;molecular hydrogen is C.C.C.COC(=O)C(CC(=O)O)SC[C@H](CC(=O)CC[C@H](N)C(=O)O)C(=O)NCC(=O)[O-].COC(=O)C(CC(=O)O)SC[C@H](CC(=O)CC[C@H](N)C(C)=O)C(=O)NCC(=O)O.COC(=O)C(CC(=O)[O-])SC[C@H](CC(=O)CC[C@H](N)C(C)=O)C(=O)NCC(=O)O.[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].

What is the InChIKey of 2-[[(2R,7S)-7-amino-7-carboxy-2-[(3-carboxy-1-methoxy-1-oxopropan-2-yl)sulfanylmethyl]-4-oxoheptanoyl]amino]acetate;3-[(2R,7S)-7-amino-2-(carboxymethylcarbamoyl)-4,8-dioxononyl]sulfanyl-4-methoxy-4-oxobutanoate;3-[(2R,7S)-7-amino-2-(carboxymethylcarbamoyl)-4,8-dioxononyl]sulfanyl-4-methoxy-4-oxobutanoic acid;methane;molecular hydrogen?

The InChIKey is KFSBWAHQXZXRFL-WACDXNBRSA-L. The full InChI is InChI=1S/2C17H26N2O9S.C16H24N2O10S.3CH4.6H2/c2*1-9(20)12(18)4-3-11(21)5-10(16(26)19-7-15(24)25)8-29-13(6-14(22)23)17(27)28-2;1-28-16(27)11(5-12(20)21)29-7-8(14(24)18-6-13(22)23)4-9(19)2-3-10(17)15(25)26;;;;;;;;;/h2*10,12-13H,3-8,18H2,1-2H3,(H,19,26)(H,22,23)(H,24,25);8,10-11H,2-7,17H2,1H3,(H,18,24)(H,20,21)(H,22,23)(H,25,26);3*1H4;6*1H/p-2/t2*10-,12-,13?;8-,10-,11?;;;;;;;;;/m000........./s1.

What are the key properties of 2-[[(2R,7S)-7-amino-7-carboxy-2-[(3-carboxy-1-methoxy-1-oxopropan-2-yl)sulfanylmethyl]-4-oxoheptanoyl]amino]acetate;3-[(2R,7S)-7-amino-2-(carboxymethylcarbamoyl)-4,8-dioxononyl]sulfanyl-4-methoxy-4-oxobutanoate;3-[(2R,7S)-7-amino-2-(carboxymethylcarbamoyl)-4,8-dioxononyl]sulfanyl-4-methoxy-4-oxobutanoic acid;methane;molecular hydrogen?

2-[[(2R,7S)-7-amino-7-carboxy-2-[(3-carboxy-1-methoxy-1-oxopropan-2-yl)sulfanylmethyl]-4-oxoheptanoyl]amino]acetate;3-[(2R,7S)-7-amino-2-(carboxymethylcarbamoyl)-4,8-dioxononyl]sulfanyl-4-methoxy-4-oxobutanoate;3-[(2R,7S)-7-amino-2-(carboxymethylcarbamoyl)-4,8-dioxononyl]sulfanyl-4-methoxy-4-oxobutanoic acid;methane;molecular hydrogen has a molecular weight of 1363.58 g/mol, XLogP of -2.16, 45 rotatable bonds, 11 hydrogen bond donors, and 29 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(2R,7S)-7-amino-7-carboxy-2-[(3-carboxy-1-methoxy-1-oxopropan-2-yl)sulfanylmethyl]-4-oxoheptanoyl]amino]acetate;3-[(2R,7S)-7-amino-2-(carboxymethylcarbamoyl)-4,8-dioxononyl]sulfanyl-4-methoxy-4-oxobutanoate;3-[(2R,7S)-7-amino-2-(carboxymethylcarbamoyl)-4,8-dioxononyl]sulfanyl-4-methoxy-4-oxobutanoic acid;methane;molecular hydrogen is sourced from PubChem (CID 159121151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).