(2S)-N-[(2S)-1-[2-(2-hydroxyethylamino)ethylamino]-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]-4-methyl-2-[methyl(3-methylbutyl)amino]pentanamide

About (2S)-N-[(2S)-1-[2-(2-hydroxyethylamino)ethylamino]-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]-4-methyl-2-[methyl(3-methylbutyl)amino]pentanamide

(2S)-N-[(2S)-1-[2-(2-hydroxyethylamino)ethylamino]-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]-4-methyl-2-[methyl(3-methylbutyl)amino]pentanamide (PubChem CID 70298125) has the molecular formula C32H50N4O4 and a molecular weight of 554.78 g/mol. Its IUPAC name is (2S)-N-[(2S)-1-[2-(2-hydroxyethylamino)ethylamino]-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]-4-methyl-2-[methyl(3-methylbutyl)amino]pentanamide.

Molecular Properties

Compound Name	(2S)-N-[(2S)-1-[2-(2-hydroxyethylamino)ethylamino]-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]-4-methyl-2-[methyl(3-methylbutyl)amino]pentanamide
PubChem CID	70298125
Molecular Formula	C32H50N4O4
Molecular Weight	554.78 g/mol
Exact Mass	554.38
IUPAC Name	(2S)-N-[(2S)-1-[2-(2-hydroxyethylamino)ethylamino]-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]-4-methyl-2-[methyl(3-methylbutyl)amino]pentanamide
SMILES	CC(C)CCN(C)[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccc(OCc2ccccc2)cc1)C(=O)NCCNCCO
InChI	InChI=1S/C32H50N4O4/c1-24(2)15-19-36(5)30(21-25(3)4)32(39)35-29(31(38)34-17-16-33-18-20-37)22-26-11-13-28(14-12-26)40-23-27-9-7-6-8-10-27/h6-14,24-25,29-30,33,37H,15-23H2,1-5H3,(H,34,38)(H,35,39)/t29-,30-/m0/s1
InChIKey	DTJGFKZIFGUDET-KYJUHHDHSA-N
XLogP	3.38
TPSA	102.93 Å²
H-Bond Donors	4
H-Bond Acceptors	6
Rotatable Bonds	19
Heavy Atoms	40
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	554.78
LogP ≤ 5	3.38
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2S)-1-[2-(2-hydroxyethylamino)ethylamino]-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]-4-methyl-2-[methyl(3-methylbutyl)amino]pentanamide?

The IUPAC name of (2S)-N-[(2S)-1-[2-(2-hydroxyethylamino)ethylamino]-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]-4-methyl-2-[methyl(3-methylbutyl)amino]pentanamide (CID 70298125) is (2S)-N-[(2S)-1-[2-(2-hydroxyethylamino)ethylamino]-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]-4-methyl-2-[methyl(3-methylbutyl)amino]pentanamide.

What is the SMILES notation for (2S)-N-[(2S)-1-[2-(2-hydroxyethylamino)ethylamino]-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]-4-methyl-2-[methyl(3-methylbutyl)amino]pentanamide?

The canonical SMILES for (2S)-N-[(2S)-1-[2-(2-hydroxyethylamino)ethylamino]-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]-4-methyl-2-[methyl(3-methylbutyl)amino]pentanamide is CC(C)CCN(C)[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccc(OCc2ccccc2)cc1)C(=O)NCCNCCO.

What is the InChIKey of (2S)-N-[(2S)-1-[2-(2-hydroxyethylamino)ethylamino]-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]-4-methyl-2-[methyl(3-methylbutyl)amino]pentanamide?

The InChIKey is DTJGFKZIFGUDET-KYJUHHDHSA-N. The full InChI is InChI=1S/C32H50N4O4/c1-24(2)15-19-36(5)30(21-25(3)4)32(39)35-29(31(38)34-17-16-33-18-20-37)22-26-11-13-28(14-12-26)40-23-27-9-7-6-8-10-27/h6-14,24-25,29-30,33,37H,15-23H2,1-5H3,(H,34,38)(H,35,39)/t29-,30-/m0/s1.

What are the key properties of (2S)-N-[(2S)-1-[2-(2-hydroxyethylamino)ethylamino]-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]-4-methyl-2-[methyl(3-methylbutyl)amino]pentanamide?

(2S)-N-[(2S)-1-[2-(2-hydroxyethylamino)ethylamino]-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]-4-methyl-2-[methyl(3-methylbutyl)amino]pentanamide has a molecular weight of 554.78 g/mol, XLogP of 3.38, 19 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[(2S)-1-[2-(2-hydroxyethylamino)ethylamino]-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]-4-methyl-2-[methyl(3-methylbutyl)amino]pentanamide is sourced from PubChem (CID 70298125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).