(2S)-2-[[(3S,6R,19S)-6-[(3S)-7-amino-3-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-2-oxoheptyl]-3-(1-hydroxyethyl)-2,5,12,16-tetraoxo-1,4,11-triazacyclononadecane-19-carbonyl]amino]-3-methylbutanoic acid

C40H63N7O11 — CID 159098254

About (2S)-2-[[(3S,6R,19S)-6-[(3S)-7-amino-3-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-2-oxoheptyl]-3-(1-hydroxyethyl)-2,5,12,16-tetraoxo-1,4,11-triazacyclononadecane-19-carbonyl]amino]-3-methylbutanoic acid

(2S)-2-[[(3S,6R,19S)-6-[(3S)-7-amino-3-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-2-oxoheptyl]-3-(1-hydroxyethyl)-2,5,12,16-tetraoxo-1,4,11-triazacyclononadecane-19-carbonyl]amino]-3-methylbutanoic acid (PubChem CID 159098254) has the molecular formula C40H63N7O11 and a molecular weight of 817.98 g/mol. Its IUPAC name is (2S)-2-[[(3S,6R,19S)-6-[(3S)-7-amino-3-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-2-oxoheptyl]-3-(1-hydroxyethyl)-2,5,12,16-tetraoxo-1,4,11-triazacyclononadecane-19-carbonyl]amino]-3-methylbutanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[(3S,6R,19S)-6-[(3S)-7-amino-3-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-2-oxoheptyl]-3-(1-hydroxyethyl)-2,5,12,16-tetraoxo-1,4,11-triazacyclononadecane-19-carbonyl]amino]-3-methylbutanoic acid
• PubChem CID: 159098254
• Molecular Formula: C40H63N7O11
• Molecular Weight: 817.98 g/mol
• Exact Mass: 817.46
• IUPAC Name: (2S)-2-[[(3S,6R,19S)-6-[(3S)-7-amino-3-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-2-oxoheptyl]-3-(1-hydroxyethyl)-2,5,12,16-tetraoxo-1,4,11-triazacyclononadecane-19-carbonyl]amino]-3-methylbutanoic acid
• SMILES: CC(C)[C@H](NC(=O)[C@@H]1CCC(=O)CCCC(=O)NCCCC[C@H](CC(=O)[C@H](CCCCN)NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(=O)N[C@@H](C(C)O)C(=O)N1)C(=O)O
• InChI: InChI=1S/C40H63N7O11/c1-23(2)34(40(57)58)46-38(55)31-18-17-27(49)10-8-12-33(52)43-20-7-5-9-26(36(53)47-35(24(3)48)39(56)45-31)22-32(51)30(11-4-6-19-41)44-37(54)29(42)21-25-13-15-28(50)16-14-25/h13-16,23-24,26,29-31,34-35,48,50H,4-12,17-22,41-42H2,1-3H3,(H,43,52)(H,44,54)(H,45,56)(H,46,55)(H,47,53)(H,57,58)/t24?,26-,29+,30+,31+,34+,35+/m1/s1
• InChIKey: JYQKRQPDBFWHMF-CKKXHKMISA-N
• XLogP: -0.15
• TPSA: 309.44 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 12
• Rotatable Bonds: 16
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	817.98
LogP ≤ 5	-0.15
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(3S,6R,19S)-6-[(3S)-7-amino-3-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-2-oxoheptyl]-3-(1-hydroxyethyl)-2,5,12,16-tetraoxo-1,4,11-triazacyclononadecane-19-carbonyl]amino]-3-methylbutanoic acid?

The IUPAC name of (2S)-2-[[(3S,6R,19S)-6-[(3S)-7-amino-3-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-2-oxoheptyl]-3-(1-hydroxyethyl)-2,5,12,16-tetraoxo-1,4,11-triazacyclononadecane-19-carbonyl]amino]-3-methylbutanoic acid (CID 159098254) is (2S)-2-[[(3S,6R,19S)-6-[(3S)-7-amino-3-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-2-oxoheptyl]-3-(1-hydroxyethyl)-2,5,12,16-tetraoxo-1,4,11-triazacyclononadecane-19-carbonyl]amino]-3-methylbutanoic acid.

What is the SMILES notation for (2S)-2-[[(3S,6R,19S)-6-[(3S)-7-amino-3-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-2-oxoheptyl]-3-(1-hydroxyethyl)-2,5,12,16-tetraoxo-1,4,11-triazacyclononadecane-19-carbonyl]amino]-3-methylbutanoic acid?

The canonical SMILES for (2S)-2-[[(3S,6R,19S)-6-[(3S)-7-amino-3-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-2-oxoheptyl]-3-(1-hydroxyethyl)-2,5,12,16-tetraoxo-1,4,11-triazacyclononadecane-19-carbonyl]amino]-3-methylbutanoic acid is CC(C)[C@H](NC(=O)[C@@H]1CCC(=O)CCCC(=O)NCCCC[C@H](CC(=O)[C@H](CCCCN)NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(=O)N[C@@H](C(C)O)C(=O)N1)C(=O)O.

What is the InChIKey of (2S)-2-[[(3S,6R,19S)-6-[(3S)-7-amino-3-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-2-oxoheptyl]-3-(1-hydroxyethyl)-2,5,12,16-tetraoxo-1,4,11-triazacyclononadecane-19-carbonyl]amino]-3-methylbutanoic acid?

The InChIKey is JYQKRQPDBFWHMF-CKKXHKMISA-N. The full InChI is InChI=1S/C40H63N7O11/c1-23(2)34(40(57)58)46-38(55)31-18-17-27(49)10-8-12-33(52)43-20-7-5-9-26(36(53)47-35(24(3)48)39(56)45-31)22-32(51)30(11-4-6-19-41)44-37(54)29(42)21-25-13-15-28(50)16-14-25/h13-16,23-24,26,29-31,34-35,48,50H,4-12,17-22,41-42H2,1-3H3,(H,43,52)(H,44,54)(H,45,56)(H,46,55)(H,47,53)(H,57,58)/t24?,26-,29+,30+,31+,34+,35+/m1/s1.

What are the key properties of (2S)-2-[[(3S,6R,19S)-6-[(3S)-7-amino-3-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-2-oxoheptyl]-3-(1-hydroxyethyl)-2,5,12,16-tetraoxo-1,4,11-triazacyclononadecane-19-carbonyl]amino]-3-methylbutanoic acid?

(2S)-2-[[(3S,6R,19S)-6-[(3S)-7-amino-3-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-2-oxoheptyl]-3-(1-hydroxyethyl)-2,5,12,16-tetraoxo-1,4,11-triazacyclononadecane-19-carbonyl]amino]-3-methylbutanoic acid has a molecular weight of 817.98 g/mol, XLogP of -0.15, 16 rotatable bonds, 10 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(3S,6R,19S)-6-[(3S)-7-amino-3-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-2-oxoheptyl]-3-(1-hydroxyethyl)-2,5,12,16-tetraoxo-1,4,11-triazacyclononadecane-19-carbonyl]amino]-3-methylbutanoic acid is sourced from PubChem (CID 159098254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).