(2S)-2-amino-4-[[(2R)-2-methoxypropyl]-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butyl]amino]butanoic acid;2-chloropyrimidine-5-carbonitrile;(2R)-2-[(5-cyanopyrimidin-2-yl)methyl]-4-[[(2R)-2-methoxypropyl]-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butyl]amino]butanoic acid

C53H74ClN11O6 — CID 160798893

About (2S)-2-amino-4-[[(2R)-2-methoxypropyl]-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butyl]amino]butanoic acid;2-chloropyrimidine-5-carbonitrile;(2R)-2-[(5-cyanopyrimidin-2-yl)methyl]-4-[[(2R)-2-methoxypropyl]-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butyl]amino]butanoic acid

(2S)-2-amino-4-[[(2R)-2-methoxypropyl]-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butyl]amino]butanoic acid;2-chloropyrimidine-5-carbonitrile;(2R)-2-[(5-cyanopyrimidin-2-yl)methyl]-4-[[(2R)-2-methoxypropyl]-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butyl]amino]butanoic acid (PubChem CID 160798893) has the molecular formula C53H74ClN11O6 and a molecular weight of 996.70 g/mol. Its IUPAC name is (2S)-2-amino-4-[[(2R)-2-methoxypropyl]-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butyl]amino]butanoic acid;2-chloropyrimidine-5-carbonitrile;(2R)-2-[(5-cyanopyrimidin-2-yl)methyl]-4-[[(2R)-2-methoxypropyl]-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butyl]amino]butanoic acid.

Molecular Properties

• Compound Name: (2S)-2-amino-4-[[(2R)-2-methoxypropyl]-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butyl]amino]butanoic acid;2-chloropyrimidine-5-carbonitrile;(2R)-2-[(5-cyanopyrimidin-2-yl)methyl]-4-[[(2R)-2-methoxypropyl]-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butyl]amino]butanoic acid
• PubChem CID: 160798893
• Molecular Formula: C53H74ClN11O6
• Molecular Weight: 996.70 g/mol
• Exact Mass: 995.55
• IUPAC Name: (2S)-2-amino-4-[[(2R)-2-methoxypropyl]-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butyl]amino]butanoic acid;2-chloropyrimidine-5-carbonitrile;(2R)-2-[(5-cyanopyrimidin-2-yl)methyl]-4-[[(2R)-2-methoxypropyl]-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butyl]amino]butanoic acid
• SMILES: CO[C@H](C)CN(CCCCc1ccc2c(n1)CCCC2)CC[C@H](Cc1ncc(C#N)cn1)C(=O)O.CO[C@H](C)CN(CCCCc1ccc2c(n1)CCCC2)CC[C@H](N)C(=O)O.N#Cc1cnc(Cl)nc1
• InChI: InChI=1S/C27H37N5O3.C21H35N3O3.C5H2ClN3/c1-20(35-2)19-32(13-6-5-8-24-11-10-22-7-3-4-9-25(22)31-24)14-12-23(27(33)34)15-26-29-17-21(16-28)18-30-26;1-16(27-2)15-24(14-12-19(22)21(25)26)13-6-5-8-18-11-10-17-7-3-4-9-20(17)23-18;6-5-8-2-4(1-7)3-9-5/h10-11,17-18,20,23H,3-9,12-15,19H2,1-2H3,(H,33,34);10-11,16,19H,3-9,12-15,22H2,1-2H3,(H,25,26);2-3H/t20-,23-;16-,19+;/m11./s1
• InChIKey: SCULZZLJRHXWRR-SIQHCUMJSA-N
• XLogP: 7.04
• TPSA: 250.48 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 26
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	996.70
LogP ≤ 5	7.04
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-4-[[(2R)-2-methoxypropyl]-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butyl]amino]butanoic acid;2-chloropyrimidine-5-carbonitrile;(2R)-2-[(5-cyanopyrimidin-2-yl)methyl]-4-[[(2R)-2-methoxypropyl]-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butyl]amino]butanoic acid?

The IUPAC name of (2S)-2-amino-4-[[(2R)-2-methoxypropyl]-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butyl]amino]butanoic acid;2-chloropyrimidine-5-carbonitrile;(2R)-2-[(5-cyanopyrimidin-2-yl)methyl]-4-[[(2R)-2-methoxypropyl]-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butyl]amino]butanoic acid (CID 160798893) is (2S)-2-amino-4-[[(2R)-2-methoxypropyl]-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butyl]amino]butanoic acid;2-chloropyrimidine-5-carbonitrile;(2R)-2-[(5-cyanopyrimidin-2-yl)methyl]-4-[[(2R)-2-methoxypropyl]-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butyl]amino]butanoic acid.

What is the SMILES notation for (2S)-2-amino-4-[[(2R)-2-methoxypropyl]-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butyl]amino]butanoic acid;2-chloropyrimidine-5-carbonitrile;(2R)-2-[(5-cyanopyrimidin-2-yl)methyl]-4-[[(2R)-2-methoxypropyl]-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butyl]amino]butanoic acid?

The canonical SMILES for (2S)-2-amino-4-[[(2R)-2-methoxypropyl]-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butyl]amino]butanoic acid;2-chloropyrimidine-5-carbonitrile;(2R)-2-[(5-cyanopyrimidin-2-yl)methyl]-4-[[(2R)-2-methoxypropyl]-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butyl]amino]butanoic acid is CO[C@H](C)CN(CCCCc1ccc2c(n1)CCCC2)CC[C@H](Cc1ncc(C#N)cn1)C(=O)O.CO[C@H](C)CN(CCCCc1ccc2c(n1)CCCC2)CC[C@H](N)C(=O)O.N#Cc1cnc(Cl)nc1.

What is the InChIKey of (2S)-2-amino-4-[[(2R)-2-methoxypropyl]-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butyl]amino]butanoic acid;2-chloropyrimidine-5-carbonitrile;(2R)-2-[(5-cyanopyrimidin-2-yl)methyl]-4-[[(2R)-2-methoxypropyl]-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butyl]amino]butanoic acid?

The InChIKey is SCULZZLJRHXWRR-SIQHCUMJSA-N. The full InChI is InChI=1S/C27H37N5O3.C21H35N3O3.C5H2ClN3/c1-20(35-2)19-32(13-6-5-8-24-11-10-22-7-3-4-9-25(22)31-24)14-12-23(27(33)34)15-26-29-17-21(16-28)18-30-26;1-16(27-2)15-24(14-12-19(22)21(25)26)13-6-5-8-18-11-10-17-7-3-4-9-20(17)23-18;6-5-8-2-4(1-7)3-9-5/h10-11,17-18,20,23H,3-9,12-15,19H2,1-2H3,(H,33,34);10-11,16,19H,3-9,12-15,22H2,1-2H3,(H,25,26);2-3H/t20-,23-;16-,19+;/m11./s1.

What are the key properties of (2S)-2-amino-4-[[(2R)-2-methoxypropyl]-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butyl]amino]butanoic acid;2-chloropyrimidine-5-carbonitrile;(2R)-2-[(5-cyanopyrimidin-2-yl)methyl]-4-[[(2R)-2-methoxypropyl]-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butyl]amino]butanoic acid?

(2S)-2-amino-4-[[(2R)-2-methoxypropyl]-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butyl]amino]butanoic acid;2-chloropyrimidine-5-carbonitrile;(2R)-2-[(5-cyanopyrimidin-2-yl)methyl]-4-[[(2R)-2-methoxypropyl]-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butyl]amino]butanoic acid has a molecular weight of 996.70 g/mol, XLogP of 7.04, 26 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-amino-4-[[(2R)-2-methoxypropyl]-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butyl]amino]butanoic acid;2-chloropyrimidine-5-carbonitrile;(2R)-2-[(5-cyanopyrimidin-2-yl)methyl]-4-[[(2R)-2-methoxypropyl]-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butyl]amino]butanoic acid is sourced from PubChem (CID 160798893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).