2-[[(1R)-6-[[2-acetamido-3-(4-hydroxyphenyl)propanoyl]-methylamino]-1-hydroxyhexyl]amino]-3-phenylpropanamide

C27H38N4O5 — CID 129215769

IUPAC2-[[(1R)-6-[[2-acetamido-3-(4-hydroxyphenyl)propanoyl]-methylamino]-1-hydroxyhexyl]amino]-3-phenylpropanamide
SMILESCC(=O)NC(Cc1ccc(O)cc1)C(=O)N(C)CCCCC[C@@H](O)NC(Cc1ccccc1)C(N)=O
InChIInChI=1S/C27H38N4O5/c1-19(32)29-24(18-21-12-14-22(33)15-13-21)27(36)31(2)16-8-4-7-11-25(34)30-23(26(28)35)17-20-9-5-3-6-10-20/h3,5-6,9-10,12-15,23-25,30,33-34H,4,7-8,11,16-18H2,1-2H3,(H2,28,35)(H,29,32)/t23?,24?,25-/m1/s1
InChIKeyPDICBODDQVTSFP-DDJHWDJXSA-N
MW498.62 g/mol
LogP1.46
Rot. Bonds15

About 2-[[(1R)-6-[[2-acetamido-3-(4-hydroxyphenyl)propanoyl]-methylamino]-1-hydroxyhexyl]amino]-3-phenylpropanamide

2-[[(1R)-6-[[2-acetamido-3-(4-hydroxyphenyl)propanoyl]-methylamino]-1-hydroxyhexyl]amino]-3-phenylpropanamide (PubChem CID 129215769) has the molecular formula C27H38N4O5 and a molecular weight of 498.62 g/mol. Its IUPAC name is 2-[[(1R)-6-[[2-acetamido-3-(4-hydroxyphenyl)propanoyl]-methylamino]-1-hydroxyhexyl]amino]-3-phenylpropanamide.

Molecular Properties

Compound Name2-[[(1R)-6-[[2-acetamido-3-(4-hydroxyphenyl)propanoyl]-methylamino]-1-hydroxyhexyl]amino]-3-phenylpropanamide
PubChem CID129215769
Molecular FormulaC27H38N4O5
Molecular Weight498.62 g/mol
Exact Mass498.28
IUPAC Name2-[[(1R)-6-[[2-acetamido-3-(4-hydroxyphenyl)propanoyl]-methylamino]-1-hydroxyhexyl]amino]-3-phenylpropanamide
SMILESCC(=O)NC(Cc1ccc(O)cc1)C(=O)N(C)CCCCC[C@@H](O)NC(Cc1ccccc1)C(N)=O
InChIInChI=1S/C27H38N4O5/c1-19(32)29-24(18-21-12-14-22(33)15-13-21)27(36)31(2)16-8-4-7-11-25(34)30-23(26(28)35)17-20-9-5-3-6-10-20/h3,5-6,9-10,12-15,23-25,30,33-34H,4,7-8,11,16-18H2,1-2H3,(H2,28,35)(H,29,32)/t23?,24?,25-/m1/s1
InChIKeyPDICBODDQVTSFP-DDJHWDJXSA-N
XLogP1.46
TPSA144.99 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.62
LogP ≤ 51.46
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[(1R)-6-[[2-acetamido-3-(4-hydroxyphenyl)propanoyl]-methylamino]-1-hydroxyhexyl]amino]-3-phenylpropanamide?
The IUPAC name of 2-[[(1R)-6-[[2-acetamido-3-(4-hydroxyphenyl)propanoyl]-methylamino]-1-hydroxyhexyl]amino]-3-phenylpropanamide (CID 129215769) is 2-[[(1R)-6-[[2-acetamido-3-(4-hydroxyphenyl)propanoyl]-methylamino]-1-hydroxyhexyl]amino]-3-phenylpropanamide.
What is the SMILES notation for 2-[[(1R)-6-[[2-acetamido-3-(4-hydroxyphenyl)propanoyl]-methylamino]-1-hydroxyhexyl]amino]-3-phenylpropanamide?
The canonical SMILES for 2-[[(1R)-6-[[2-acetamido-3-(4-hydroxyphenyl)propanoyl]-methylamino]-1-hydroxyhexyl]amino]-3-phenylpropanamide is CC(=O)NC(Cc1ccc(O)cc1)C(=O)N(C)CCCCC[C@@H](O)NC(Cc1ccccc1)C(N)=O.
What is the InChIKey of 2-[[(1R)-6-[[2-acetamido-3-(4-hydroxyphenyl)propanoyl]-methylamino]-1-hydroxyhexyl]amino]-3-phenylpropanamide?
The InChIKey is PDICBODDQVTSFP-DDJHWDJXSA-N. The full InChI is InChI=1S/C27H38N4O5/c1-19(32)29-24(18-21-12-14-22(33)15-13-21)27(36)31(2)16-8-4-7-11-25(34)30-23(26(28)35)17-20-9-5-3-6-10-20/h3,5-6,9-10,12-15,23-25,30,33-34H,4,7-8,11,16-18H2,1-2H3,(H2,28,35)(H,29,32)/t23?,24?,25-/m1/s1.
What are the key properties of 2-[[(1R)-6-[[2-acetamido-3-(4-hydroxyphenyl)propanoyl]-methylamino]-1-hydroxyhexyl]amino]-3-phenylpropanamide?
2-[[(1R)-6-[[2-acetamido-3-(4-hydroxyphenyl)propanoyl]-methylamino]-1-hydroxyhexyl]amino]-3-phenylpropanamide has a molecular weight of 498.62 g/mol, XLogP of 1.46, 15 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1R)-6-[[2-acetamido-3-(4-hydroxyphenyl)propanoyl]-methylamino]-1-hydroxyhexyl]amino]-3-phenylpropanamide is sourced from PubChem (CID 129215769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).