(2S)-N-[(2S)-1-amino-3-(3-tert-butyl-4-hydroxyphenyl)-1-oxopropan-2-yl]-2-[[(2S)-2-amino-3-phenylpropanoyl]-methylamino]-N,3-dimethylbutanamide

C29H42N4O4 — CID 44583348

About (2S)-N-[(2S)-1-amino-3-(3-tert-butyl-4-hydroxyphenyl)-1-oxopropan-2-yl]-2-[[(2S)-2-amino-3-phenylpropanoyl]-methylamino]-N,3-dimethylbutanamide

(2S)-N-[(2S)-1-amino-3-(3-tert-butyl-4-hydroxyphenyl)-1-oxopropan-2-yl]-2-[[(2S)-2-amino-3-phenylpropanoyl]-methylamino]-N,3-dimethylbutanamide (PubChem CID 44583348) has the molecular formula C29H42N4O4 and a molecular weight of 510.68 g/mol. Its IUPAC name is (2S)-N-[(2S)-1-amino-3-(3-tert-butyl-4-hydroxyphenyl)-1-oxopropan-2-yl]-2-[[(2S)-2-amino-3-phenylpropanoyl]-methylamino]-N,3-dimethylbutanamide.

Molecular Properties

• Compound Name: (2S)-N-[(2S)-1-amino-3-(3-tert-butyl-4-hydroxyphenyl)-1-oxopropan-2-yl]-2-[[(2S)-2-amino-3-phenylpropanoyl]-methylamino]-N,3-dimethylbutanamide
• PubChem CID: 44583348
• Molecular Formula: C29H42N4O4
• Molecular Weight: 510.68 g/mol
• Exact Mass: 510.32
• IUPAC Name: (2S)-N-[(2S)-1-amino-3-(3-tert-butyl-4-hydroxyphenyl)-1-oxopropan-2-yl]-2-[[(2S)-2-amino-3-phenylpropanoyl]-methylamino]-N,3-dimethylbutanamide
• SMILES: CC(C)[C@@H](C(=O)N(C)[C@@H](Cc1ccc(O)c(C(C)(C)C)c1)C(N)=O)N(C)C(=O)[C@@H](N)Cc1ccccc1
• InChI: InChI=1S/C29H42N4O4/c1-18(2)25(33(7)27(36)22(30)16-19-11-9-8-10-12-19)28(37)32(6)23(26(31)35)17-20-13-14-24(34)21(15-20)29(3,4)5/h8-15,18,22-23,25,34H,16-17,30H2,1-7H3,(H2,31,35)/t22-,23-,25-/m0/s1
• InChIKey: OFDMWAUVJFHVFQ-LSQMVHIFSA-N
• XLogP: 2.60
• TPSA: 129.96 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	510.68
LogP ≤ 5	2.60
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2S)-1-amino-3-(3-tert-butyl-4-hydroxyphenyl)-1-oxopropan-2-yl]-2-[[(2S)-2-amino-3-phenylpropanoyl]-methylamino]-N,3-dimethylbutanamide?

The IUPAC name of (2S)-N-[(2S)-1-amino-3-(3-tert-butyl-4-hydroxyphenyl)-1-oxopropan-2-yl]-2-[[(2S)-2-amino-3-phenylpropanoyl]-methylamino]-N,3-dimethylbutanamide (CID 44583348) is (2S)-N-[(2S)-1-amino-3-(3-tert-butyl-4-hydroxyphenyl)-1-oxopropan-2-yl]-2-[[(2S)-2-amino-3-phenylpropanoyl]-methylamino]-N,3-dimethylbutanamide.

What is the SMILES notation for (2S)-N-[(2S)-1-amino-3-(3-tert-butyl-4-hydroxyphenyl)-1-oxopropan-2-yl]-2-[[(2S)-2-amino-3-phenylpropanoyl]-methylamino]-N,3-dimethylbutanamide?

The canonical SMILES for (2S)-N-[(2S)-1-amino-3-(3-tert-butyl-4-hydroxyphenyl)-1-oxopropan-2-yl]-2-[[(2S)-2-amino-3-phenylpropanoyl]-methylamino]-N,3-dimethylbutanamide is CC(C)[C@@H](C(=O)N(C)[C@@H](Cc1ccc(O)c(C(C)(C)C)c1)C(N)=O)N(C)C(=O)[C@@H](N)Cc1ccccc1.

What is the InChIKey of (2S)-N-[(2S)-1-amino-3-(3-tert-butyl-4-hydroxyphenyl)-1-oxopropan-2-yl]-2-[[(2S)-2-amino-3-phenylpropanoyl]-methylamino]-N,3-dimethylbutanamide?

The InChIKey is OFDMWAUVJFHVFQ-LSQMVHIFSA-N. The full InChI is InChI=1S/C29H42N4O4/c1-18(2)25(33(7)27(36)22(30)16-19-11-9-8-10-12-19)28(37)32(6)23(26(31)35)17-20-13-14-24(34)21(15-20)29(3,4)5/h8-15,18,22-23,25,34H,16-17,30H2,1-7H3,(H2,31,35)/t22-,23-,25-/m0/s1.

What are the key properties of (2S)-N-[(2S)-1-amino-3-(3-tert-butyl-4-hydroxyphenyl)-1-oxopropan-2-yl]-2-[[(2S)-2-amino-3-phenylpropanoyl]-methylamino]-N,3-dimethylbutanamide?

(2S)-N-[(2S)-1-amino-3-(3-tert-butyl-4-hydroxyphenyl)-1-oxopropan-2-yl]-2-[[(2S)-2-amino-3-phenylpropanoyl]-methylamino]-N,3-dimethylbutanamide has a molecular weight of 510.68 g/mol, XLogP of 2.60, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[(2S)-1-amino-3-(3-tert-butyl-4-hydroxyphenyl)-1-oxopropan-2-yl]-2-[[(2S)-2-amino-3-phenylpropanoyl]-methylamino]-N,3-dimethylbutanamide is sourced from PubChem (CID 44583348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).