(2R)-2-[3-[[(1S)-1-carboxy-4-[[(5S)-5-methyl-6-oxoheptyl]amino]-4-oxobutyl]amino]-3-oxopropyl]-5-[2-[2-[[2-[2-[(7S)-7-carboxy-4-oxo-7-[4-[15-(2H-tetrazol-5-yl)pentadecylsulfonyl]butanoylamino]heptoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]-4-oxopentanoic acid;molecular hydrogen

C57H100N8O19S — CID 157299194

About (2R)-2-[3-[[(1S)-1-carboxy-4-[[(5S)-5-methyl-6-oxoheptyl]amino]-4-oxobutyl]amino]-3-oxopropyl]-5-[2-[2-[[2-[2-[(7S)-7-carboxy-4-oxo-7-[4-[15-(2H-tetrazol-5-yl)pentadecylsulfonyl]butanoylamino]heptoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]-4-oxopentanoic acid;molecular hydrogen

(2R)-2-[3-[[(1S)-1-carboxy-4-[[(5S)-5-methyl-6-oxoheptyl]amino]-4-oxobutyl]amino]-3-oxopropyl]-5-[2-[2-[[2-[2-[(7S)-7-carboxy-4-oxo-7-[4-[15-(2H-tetrazol-5-yl)pentadecylsulfonyl]butanoylamino]heptoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]-4-oxopentanoic acid;molecular hydrogen (PubChem CID 157299194) has the molecular formula C57H100N8O19S and a molecular weight of 1233.53 g/mol. Its IUPAC name is (2R)-2-[3-[[(1S)-1-carboxy-4-[[(5S)-5-methyl-6-oxoheptyl]amino]-4-oxobutyl]amino]-3-oxopropyl]-5-[2-[2-[[2-[2-[(7S)-7-carboxy-4-oxo-7-[4-[15-(2H-tetrazol-5-yl)pentadecylsulfonyl]butanoylamino]heptoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]-4-oxopentanoic acid;molecular hydrogen.

Molecular Properties

• Compound Name: (2R)-2-[3-[[(1S)-1-carboxy-4-[[(5S)-5-methyl-6-oxoheptyl]amino]-4-oxobutyl]amino]-3-oxopropyl]-5-[2-[2-[[2-[2-[(7S)-7-carboxy-4-oxo-7-[4-[15-(2H-tetrazol-5-yl)pentadecylsulfonyl]butanoylamino]heptoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]-4-oxopentanoic acid;molecular hydrogen
• PubChem CID: 157299194
• Molecular Formula: C57H100N8O19S
• Molecular Weight: 1233.53 g/mol
• Exact Mass: 1232.68
• IUPAC Name: (2R)-2-[3-[[(1S)-1-carboxy-4-[[(5S)-5-methyl-6-oxoheptyl]amino]-4-oxobutyl]amino]-3-oxopropyl]-5-[2-[2-[[2-[2-[(7S)-7-carboxy-4-oxo-7-[4-[15-(2H-tetrazol-5-yl)pentadecylsulfonyl]butanoylamino]heptoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]-4-oxopentanoic acid;molecular hydrogen
• SMILES: CC(=O)[C@@H](C)CCCCNC(=O)CC[C@H](NC(=O)CC[C@H](CC(=O)COCCOCCNC(=O)COCCOCCCC(=O)CC[C@H](NC(=O)CCCS(=O)(=O)CCCCCCCCCCCCCCCc1nn[nH]n1)C(=O)O)C(=O)O)C(=O)O.[H][H]
• InChI: InChI=1S/C57H98N8O19S.H2/c1-43(44(2)66)20-15-16-30-58-51(69)29-27-49(57(77)78)61-53(71)28-24-45(55(73)74)40-47(68)41-83-36-35-82-33-31-59-54(72)42-84-37-34-81-32-18-21-46(67)25-26-48(56(75)76)60-52(70)23-19-39-85(79,80)38-17-13-11-9-7-5-3-4-6-8-10-12-14-22-50-62-64-65-63-50;/h43,45,48-49H,3-42H2,1-2H3,(H,58,69)(H,59,72)(H,60,70)(H,61,71)(H,73,74)(H,75,76)(H,77,78)(H,62,63,64,65);1H/t43-,45+,48-,49-;/m0./s1
• InChIKey: BBRUNAJHPZBBFP-VSLBTIGZSA-N
• XLogP: 4.44
• TPSA: 405.03 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 19
• Rotatable Bonds: 59
• Heavy Atoms: 85
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1233.53
LogP ≤ 5	4.44
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[3-[[(1S)-1-carboxy-4-[[(5S)-5-methyl-6-oxoheptyl]amino]-4-oxobutyl]amino]-3-oxopropyl]-5-[2-[2-[[2-[2-[(7S)-7-carboxy-4-oxo-7-[4-[15-(2H-tetrazol-5-yl)pentadecylsulfonyl]butanoylamino]heptoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]-4-oxopentanoic acid;molecular hydrogen?

The IUPAC name of (2R)-2-[3-[[(1S)-1-carboxy-4-[[(5S)-5-methyl-6-oxoheptyl]amino]-4-oxobutyl]amino]-3-oxopropyl]-5-[2-[2-[[2-[2-[(7S)-7-carboxy-4-oxo-7-[4-[15-(2H-tetrazol-5-yl)pentadecylsulfonyl]butanoylamino]heptoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]-4-oxopentanoic acid;molecular hydrogen (CID 157299194) is (2R)-2-[3-[[(1S)-1-carboxy-4-[[(5S)-5-methyl-6-oxoheptyl]amino]-4-oxobutyl]amino]-3-oxopropyl]-5-[2-[2-[[2-[2-[(7S)-7-carboxy-4-oxo-7-[4-[15-(2H-tetrazol-5-yl)pentadecylsulfonyl]butanoylamino]heptoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]-4-oxopentanoic acid;molecular hydrogen.

What is the SMILES notation for (2R)-2-[3-[[(1S)-1-carboxy-4-[[(5S)-5-methyl-6-oxoheptyl]amino]-4-oxobutyl]amino]-3-oxopropyl]-5-[2-[2-[[2-[2-[(7S)-7-carboxy-4-oxo-7-[4-[15-(2H-tetrazol-5-yl)pentadecylsulfonyl]butanoylamino]heptoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]-4-oxopentanoic acid;molecular hydrogen?

The canonical SMILES for (2R)-2-[3-[[(1S)-1-carboxy-4-[[(5S)-5-methyl-6-oxoheptyl]amino]-4-oxobutyl]amino]-3-oxopropyl]-5-[2-[2-[[2-[2-[(7S)-7-carboxy-4-oxo-7-[4-[15-(2H-tetrazol-5-yl)pentadecylsulfonyl]butanoylamino]heptoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]-4-oxopentanoic acid;molecular hydrogen is CC(=O)[C@@H](C)CCCCNC(=O)CC[C@H](NC(=O)CC[C@H](CC(=O)COCCOCCNC(=O)COCCOCCCC(=O)CC[C@H](NC(=O)CCCS(=O)(=O)CCCCCCCCCCCCCCCc1nn[nH]n1)C(=O)O)C(=O)O)C(=O)O.[H][H].

What is the InChIKey of (2R)-2-[3-[[(1S)-1-carboxy-4-[[(5S)-5-methyl-6-oxoheptyl]amino]-4-oxobutyl]amino]-3-oxopropyl]-5-[2-[2-[[2-[2-[(7S)-7-carboxy-4-oxo-7-[4-[15-(2H-tetrazol-5-yl)pentadecylsulfonyl]butanoylamino]heptoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]-4-oxopentanoic acid;molecular hydrogen?

The InChIKey is BBRUNAJHPZBBFP-VSLBTIGZSA-N. The full InChI is InChI=1S/C57H98N8O19S.H2/c1-43(44(2)66)20-15-16-30-58-51(69)29-27-49(57(77)78)61-53(71)28-24-45(55(73)74)40-47(68)41-83-36-35-82-33-31-59-54(72)42-84-37-34-81-32-18-21-46(67)25-26-48(56(75)76)60-52(70)23-19-39-85(79,80)38-17-13-11-9-7-5-3-4-6-8-10-12-14-22-50-62-64-65-63-50;/h43,45,48-49H,3-42H2,1-2H3,(H,58,69)(H,59,72)(H,60,70)(H,61,71)(H,73,74)(H,75,76)(H,77,78)(H,62,63,64,65);1H/t43-,45+,48-,49-;/m0./s1.

What are the key properties of (2R)-2-[3-[[(1S)-1-carboxy-4-[[(5S)-5-methyl-6-oxoheptyl]amino]-4-oxobutyl]amino]-3-oxopropyl]-5-[2-[2-[[2-[2-[(7S)-7-carboxy-4-oxo-7-[4-[15-(2H-tetrazol-5-yl)pentadecylsulfonyl]butanoylamino]heptoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]-4-oxopentanoic acid;molecular hydrogen?

(2R)-2-[3-[[(1S)-1-carboxy-4-[[(5S)-5-methyl-6-oxoheptyl]amino]-4-oxobutyl]amino]-3-oxopropyl]-5-[2-[2-[[2-[2-[(7S)-7-carboxy-4-oxo-7-[4-[15-(2H-tetrazol-5-yl)pentadecylsulfonyl]butanoylamino]heptoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]-4-oxopentanoic acid;molecular hydrogen has a molecular weight of 1233.53 g/mol, XLogP of 4.44, 59 rotatable bonds, 8 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[3-[[(1S)-1-carboxy-4-[[(5S)-5-methyl-6-oxoheptyl]amino]-4-oxobutyl]amino]-3-oxopropyl]-5-[2-[2-[[2-[2-[(7S)-7-carboxy-4-oxo-7-[4-[15-(2H-tetrazol-5-yl)pentadecylsulfonyl]butanoylamino]heptoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]-4-oxopentanoic acid;molecular hydrogen is sourced from PubChem (CID 157299194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).