(2S)-2-[[(2S)-2-[[9-[4-[[[(2S)-2-[[(2S)-2-(4-aminobutanoylamino)-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxypropanoyl]amino]methyl]anilino]acridine-4-carbonyl]amino]-3-methylbutanoyl]amino]butanediamide

C46H54N10O9 — CID 102245620

About (2S)-2-[[(2S)-2-[[9-[4-[[[(2S)-2-[[(2S)-2-(4-aminobutanoylamino)-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxypropanoyl]amino]methyl]anilino]acridine-4-carbonyl]amino]-3-methylbutanoyl]amino]butanediamide

(2S)-2-[[(2S)-2-[[9-[4-[[[(2S)-2-[[(2S)-2-(4-aminobutanoylamino)-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxypropanoyl]amino]methyl]anilino]acridine-4-carbonyl]amino]-3-methylbutanoyl]amino]butanediamide (PubChem CID 102245620) has the molecular formula C46H54N10O9 and a molecular weight of 891.00 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-[[9-[4-[[[(2S)-2-[[(2S)-2-(4-aminobutanoylamino)-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxypropanoyl]amino]methyl]anilino]acridine-4-carbonyl]amino]-3-methylbutanoyl]amino]butanediamide.

Molecular Properties

• Compound Name: (2S)-2-[[(2S)-2-[[9-[4-[[[(2S)-2-[[(2S)-2-(4-aminobutanoylamino)-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxypropanoyl]amino]methyl]anilino]acridine-4-carbonyl]amino]-3-methylbutanoyl]amino]butanediamide
• PubChem CID: 102245620
• Molecular Formula: C46H54N10O9
• Molecular Weight: 891.00 g/mol
• Exact Mass: 890.41
• IUPAC Name: (2S)-2-[[(2S)-2-[[9-[4-[[[(2S)-2-[[(2S)-2-(4-aminobutanoylamino)-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxypropanoyl]amino]methyl]anilino]acridine-4-carbonyl]amino]-3-methylbutanoyl]amino]butanediamide
• SMILES: CC(C)[C@H](NC(=O)c1cccc2c(Nc3ccc(CNC(=O)[C@H](CO)NC(=O)[C@H](Cc4ccc(O)cc4)NC(=O)CCCN)cc3)c3ccccc3nc12)C(=O)N[C@@H](CC(N)=O)C(N)=O
• InChI: InChI=1S/C46H54N10O9/c1-25(2)39(46(65)54-34(42(49)61)22-37(48)59)56-43(62)32-9-5-8-31-40(30-7-3-4-10-33(30)53-41(31)32)51-28-16-12-27(13-17-28)23-50-44(63)36(24-57)55-45(64)35(52-38(60)11-6-20-47)21-26-14-18-29(58)19-15-26/h3-5,7-10,12-19,25,34-36,39,57-58H,6,11,20-24,47H2,1-2H3,(H2,48,59)(H2,49,61)(H,50,63)(H,51,53)(H,52,60)(H,54,65)(H,55,64)(H,56,62)/t34-,35-,36-,39-/m0/s1
• InChIKey: OLDHFAMYIHWRGE-FWIWLVIWSA-N
• XLogP: 1.00
• TPSA: 323.08 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 12
• Rotatable Bonds: 22
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	891.00
LogP ≤ 5	1.00
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'amino_acridine_A(46)', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-[[9-[4-[[[(2S)-2-[[(2S)-2-(4-aminobutanoylamino)-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxypropanoyl]amino]methyl]anilino]acridine-4-carbonyl]amino]-3-methylbutanoyl]amino]butanediamide?

The IUPAC name of (2S)-2-[[(2S)-2-[[9-[4-[[[(2S)-2-[[(2S)-2-(4-aminobutanoylamino)-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxypropanoyl]amino]methyl]anilino]acridine-4-carbonyl]amino]-3-methylbutanoyl]amino]butanediamide (CID 102245620) is (2S)-2-[[(2S)-2-[[9-[4-[[[(2S)-2-[[(2S)-2-(4-aminobutanoylamino)-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxypropanoyl]amino]methyl]anilino]acridine-4-carbonyl]amino]-3-methylbutanoyl]amino]butanediamide.

What is the SMILES notation for (2S)-2-[[(2S)-2-[[9-[4-[[[(2S)-2-[[(2S)-2-(4-aminobutanoylamino)-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxypropanoyl]amino]methyl]anilino]acridine-4-carbonyl]amino]-3-methylbutanoyl]amino]butanediamide?

The canonical SMILES for (2S)-2-[[(2S)-2-[[9-[4-[[[(2S)-2-[[(2S)-2-(4-aminobutanoylamino)-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxypropanoyl]amino]methyl]anilino]acridine-4-carbonyl]amino]-3-methylbutanoyl]amino]butanediamide is CC(C)[C@H](NC(=O)c1cccc2c(Nc3ccc(CNC(=O)[C@H](CO)NC(=O)[C@H](Cc4ccc(O)cc4)NC(=O)CCCN)cc3)c3ccccc3nc12)C(=O)N[C@@H](CC(N)=O)C(N)=O.

What is the InChIKey of (2S)-2-[[(2S)-2-[[9-[4-[[[(2S)-2-[[(2S)-2-(4-aminobutanoylamino)-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxypropanoyl]amino]methyl]anilino]acridine-4-carbonyl]amino]-3-methylbutanoyl]amino]butanediamide?

The InChIKey is OLDHFAMYIHWRGE-FWIWLVIWSA-N. The full InChI is InChI=1S/C46H54N10O9/c1-25(2)39(46(65)54-34(42(49)61)22-37(48)59)56-43(62)32-9-5-8-31-40(30-7-3-4-10-33(30)53-41(31)32)51-28-16-12-27(13-17-28)23-50-44(63)36(24-57)55-45(64)35(52-38(60)11-6-20-47)21-26-14-18-29(58)19-15-26/h3-5,7-10,12-19,25,34-36,39,57-58H,6,11,20-24,47H2,1-2H3,(H2,48,59)(H2,49,61)(H,50,63)(H,51,53)(H,52,60)(H,54,65)(H,55,64)(H,56,62)/t34-,35-,36-,39-/m0/s1.

What are the key properties of (2S)-2-[[(2S)-2-[[9-[4-[[[(2S)-2-[[(2S)-2-(4-aminobutanoylamino)-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxypropanoyl]amino]methyl]anilino]acridine-4-carbonyl]amino]-3-methylbutanoyl]amino]butanediamide?

(2S)-2-[[(2S)-2-[[9-[4-[[[(2S)-2-[[(2S)-2-(4-aminobutanoylamino)-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxypropanoyl]amino]methyl]anilino]acridine-4-carbonyl]amino]-3-methylbutanoyl]amino]butanediamide has a molecular weight of 891.00 g/mol, XLogP of 1.00, 22 rotatable bonds, 11 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2S)-2-[[9-[4-[[[(2S)-2-[[(2S)-2-(4-aminobutanoylamino)-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxypropanoyl]amino]methyl]anilino]acridine-4-carbonyl]amino]-3-methylbutanoyl]amino]butanediamide is sourced from PubChem (CID 102245620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).