(2R)-2-[[2-[3-(4-aminobutoxy)phenyl]-2-phenylacetyl]amino]-5-[[amino-(ethylcarbamoylamino)methylidene]amino]-N-[(4-hydroxyphenyl)methyl]pentanamide

C34H45N7O5 — CID 171639922

About (2R)-2-[[2-[3-(4-aminobutoxy)phenyl]-2-phenylacetyl]amino]-5-[[amino-(ethylcarbamoylamino)methylidene]amino]-N-[(4-hydroxyphenyl)methyl]pentanamide

(2R)-2-[[2-[3-(4-aminobutoxy)phenyl]-2-phenylacetyl]amino]-5-[[amino-(ethylcarbamoylamino)methylidene]amino]-N-[(4-hydroxyphenyl)methyl]pentanamide (PubChem CID 171639922) has the molecular formula C34H45N7O5 and a molecular weight of 631.78 g/mol. Its IUPAC name is (2R)-2-[[2-[3-(4-aminobutoxy)phenyl]-2-phenylacetyl]amino]-5-[[amino-(ethylcarbamoylamino)methylidene]amino]-N-[(4-hydroxyphenyl)methyl]pentanamide.

Molecular Properties

• Compound Name: (2R)-2-[[2-[3-(4-aminobutoxy)phenyl]-2-phenylacetyl]amino]-5-[[amino-(ethylcarbamoylamino)methylidene]amino]-N-[(4-hydroxyphenyl)methyl]pentanamide
• PubChem CID: 171639922
• Molecular Formula: C34H45N7O5
• Molecular Weight: 631.78 g/mol
• Exact Mass: 631.35
• IUPAC Name: (2R)-2-[[2-[3-(4-aminobutoxy)phenyl]-2-phenylacetyl]amino]-5-[[amino-(ethylcarbamoylamino)methylidene]amino]-N-[(4-hydroxyphenyl)methyl]pentanamide
• SMILES: CCNC(=O)N/C(N)=N/CCC[C@@H](NC(=O)C(c1ccccc1)c1cccc(OCCCCN)c1)C(=O)NCc1ccc(O)cc1
• InChI: InChI=1S/C34H45N7O5/c1-2-37-34(45)41-33(36)38-20-9-14-29(31(43)39-23-24-15-17-27(42)18-16-24)40-32(44)30(25-10-4-3-5-11-25)26-12-8-13-28(22-26)46-21-7-6-19-35/h3-5,8,10-13,15-18,22,29-30,42H,2,6-7,9,14,19-21,23,35H2,1H3,(H,39,43)(H,40,44)(H4,36,37,38,41,45)/t29-,30?/m1/s1
• InChIKey: KMZUUAOTEWDBDZ-IDCGIGBZSA-N
• XLogP: 2.86
• TPSA: 193.19 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 7
• Rotatable Bonds: 17
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	631.78
LogP ≤ 5	2.86
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[2-[3-(4-aminobutoxy)phenyl]-2-phenylacetyl]amino]-5-[[amino-(ethylcarbamoylamino)methylidene]amino]-N-[(4-hydroxyphenyl)methyl]pentanamide?

The IUPAC name of (2R)-2-[[2-[3-(4-aminobutoxy)phenyl]-2-phenylacetyl]amino]-5-[[amino-(ethylcarbamoylamino)methylidene]amino]-N-[(4-hydroxyphenyl)methyl]pentanamide (CID 171639922) is (2R)-2-[[2-[3-(4-aminobutoxy)phenyl]-2-phenylacetyl]amino]-5-[[amino-(ethylcarbamoylamino)methylidene]amino]-N-[(4-hydroxyphenyl)methyl]pentanamide.

What is the SMILES notation for (2R)-2-[[2-[3-(4-aminobutoxy)phenyl]-2-phenylacetyl]amino]-5-[[amino-(ethylcarbamoylamino)methylidene]amino]-N-[(4-hydroxyphenyl)methyl]pentanamide?

The canonical SMILES for (2R)-2-[[2-[3-(4-aminobutoxy)phenyl]-2-phenylacetyl]amino]-5-[[amino-(ethylcarbamoylamino)methylidene]amino]-N-[(4-hydroxyphenyl)methyl]pentanamide is CCNC(=O)N/C(N)=N/CCC[C@@H](NC(=O)C(c1ccccc1)c1cccc(OCCCCN)c1)C(=O)NCc1ccc(O)cc1.

What is the InChIKey of (2R)-2-[[2-[3-(4-aminobutoxy)phenyl]-2-phenylacetyl]amino]-5-[[amino-(ethylcarbamoylamino)methylidene]amino]-N-[(4-hydroxyphenyl)methyl]pentanamide?

The InChIKey is KMZUUAOTEWDBDZ-IDCGIGBZSA-N. The full InChI is InChI=1S/C34H45N7O5/c1-2-37-34(45)41-33(36)38-20-9-14-29(31(43)39-23-24-15-17-27(42)18-16-24)40-32(44)30(25-10-4-3-5-11-25)26-12-8-13-28(22-26)46-21-7-6-19-35/h3-5,8,10-13,15-18,22,29-30,42H,2,6-7,9,14,19-21,23,35H2,1H3,(H,39,43)(H,40,44)(H4,36,37,38,41,45)/t29-,30?/m1/s1.

What are the key properties of (2R)-2-[[2-[3-(4-aminobutoxy)phenyl]-2-phenylacetyl]amino]-5-[[amino-(ethylcarbamoylamino)methylidene]amino]-N-[(4-hydroxyphenyl)methyl]pentanamide?

(2R)-2-[[2-[3-(4-aminobutoxy)phenyl]-2-phenylacetyl]amino]-5-[[amino-(ethylcarbamoylamino)methylidene]amino]-N-[(4-hydroxyphenyl)methyl]pentanamide has a molecular weight of 631.78 g/mol, XLogP of 2.86, 17 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[[2-[3-(4-aminobutoxy)phenyl]-2-phenylacetyl]amino]-5-[[amino-(ethylcarbamoylamino)methylidene]amino]-N-[(4-hydroxyphenyl)methyl]pentanamide is sourced from PubChem (CID 171639922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).