(2S)-2-amino-N-[(2S)-1-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]-3-(4-hydroxyphenyl)propanamide

C23H29N5O5 — CID 5487533

About (2S)-2-amino-N-[(2S)-1-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]-3-(4-hydroxyphenyl)propanamide

(2S)-2-amino-N-[(2S)-1-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]-3-(4-hydroxyphenyl)propanamide (PubChem CID 5487533) has the molecular formula C23H29N5O5 and a molecular weight of 455.52 g/mol. Its IUPAC name is (2S)-2-amino-N-[(2S)-1-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]-3-(4-hydroxyphenyl)propanamide.

Molecular Properties

• Compound Name: (2S)-2-amino-N-[(2S)-1-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]-3-(4-hydroxyphenyl)propanamide
• PubChem CID: 5487533
• Molecular Formula: C23H29N5O5
• Molecular Weight: 455.52 g/mol
• Exact Mass: 455.22
• IUPAC Name: (2S)-2-amino-N-[(2S)-1-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]-3-(4-hydroxyphenyl)propanamide
• SMILES: C[C@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(N)=O
• InChI: InChI=1S/C23H29N5O5/c1-14(27-22(32)18(24)11-16-7-9-17(29)10-8-16)21(31)28-19(23(33)26-13-20(25)30)12-15-5-3-2-4-6-15/h2-10,14,18-19,29H,11-13,24H2,1H3,(H2,25,30)(H,26,33)(H,27,32)(H,28,31)/t14-,18-,19-/m0/s1
• InChIKey: JWZLANUHRXGDET-JVPBZIDWSA-N
• XLogP: -0.90
• TPSA: 176.64 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	455.52
LogP ≤ 5	-0.90
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-[(2S)-1-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]-3-(4-hydroxyphenyl)propanamide?

The IUPAC name of (2S)-2-amino-N-[(2S)-1-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]-3-(4-hydroxyphenyl)propanamide (CID 5487533) is (2S)-2-amino-N-[(2S)-1-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]-3-(4-hydroxyphenyl)propanamide.

What is the SMILES notation for (2S)-2-amino-N-[(2S)-1-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]-3-(4-hydroxyphenyl)propanamide?

The canonical SMILES for (2S)-2-amino-N-[(2S)-1-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]-3-(4-hydroxyphenyl)propanamide is C[C@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(N)=O.

What is the InChIKey of (2S)-2-amino-N-[(2S)-1-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]-3-(4-hydroxyphenyl)propanamide?

The InChIKey is JWZLANUHRXGDET-JVPBZIDWSA-N. The full InChI is InChI=1S/C23H29N5O5/c1-14(27-22(32)18(24)11-16-7-9-17(29)10-8-16)21(31)28-19(23(33)26-13-20(25)30)12-15-5-3-2-4-6-15/h2-10,14,18-19,29H,11-13,24H2,1H3,(H2,25,30)(H,26,33)(H,27,32)(H,28,31)/t14-,18-,19-/m0/s1.

What are the key properties of (2S)-2-amino-N-[(2S)-1-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]-3-(4-hydroxyphenyl)propanamide?

(2S)-2-amino-N-[(2S)-1-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]-3-(4-hydroxyphenyl)propanamide has a molecular weight of 455.52 g/mol, XLogP of -0.90, 11 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-amino-N-[(2S)-1-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]-3-(4-hydroxyphenyl)propanamide is sourced from PubChem (CID 5487533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).