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

C28H39N5O7S — CID 22810700

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

(2S)-2-amino-3-(4-hydroxyphenyl)-N-[(2R)-1-[[2-[methyl-[(2S)-1-(2-methylsulfonylpropylamino)-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]propanamide (PubChem CID 22810700) has the molecular formula C28H39N5O7S and a molecular weight of 589.72 g/mol. Its IUPAC name is (2S)-2-amino-3-(4-hydroxyphenyl)-N-[(2R)-1-[[2-[methyl-[(2S)-1-(2-methylsulfonylpropylamino)-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]propanamide.

Molecular Properties

• Compound Name: (2S)-2-amino-3-(4-hydroxyphenyl)-N-[(2R)-1-[[2-[methyl-[(2S)-1-(2-methylsulfonylpropylamino)-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]propanamide
• PubChem CID: 22810700
• Molecular Formula: C28H39N5O7S
• Molecular Weight: 589.72 g/mol
• Exact Mass: 589.26
• IUPAC Name: (2S)-2-amino-3-(4-hydroxyphenyl)-N-[(2R)-1-[[2-[methyl-[(2S)-1-(2-methylsulfonylpropylamino)-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]propanamide
• SMILES: CC(CNC(=O)[C@H](Cc1ccccc1)N(C)C(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)S(C)(=O)=O
• InChI: InChI=1S/C28H39N5O7S/c1-18(41(4,39)40)16-30-28(38)24(15-20-8-6-5-7-9-20)33(3)25(35)17-31-26(36)19(2)32-27(37)23(29)14-21-10-12-22(34)13-11-21/h5-13,18-19,23-24,34H,14-17,29H2,1-4H3,(H,30,38)(H,31,36)(H,32,37)/t18?,19-,23+,24+/m1/s1
• InChIKey: YZXZOXSJWSPNHS-LUTGOOQZSA-N
• XLogP: -0.50
• TPSA: 188.00 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	589.72
LogP ≤ 5	-0.50
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of (2S)-2-amino-3-(4-hydroxyphenyl)-N-[(2R)-1-[[2-[methyl-[(2S)-1-(2-methylsulfonylpropylamino)-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]propanamide (CID 22810700) is (2S)-2-amino-3-(4-hydroxyphenyl)-N-[(2R)-1-[[2-[methyl-[(2S)-1-(2-methylsulfonylpropylamino)-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]propanamide.

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

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

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

The InChIKey is YZXZOXSJWSPNHS-LUTGOOQZSA-N. The full InChI is InChI=1S/C28H39N5O7S/c1-18(41(4,39)40)16-30-28(38)24(15-20-8-6-5-7-9-20)33(3)25(35)17-31-26(36)19(2)32-27(37)23(29)14-21-10-12-22(34)13-11-21/h5-13,18-19,23-24,34H,14-17,29H2,1-4H3,(H,30,38)(H,31,36)(H,32,37)/t18?,19-,23+,24+/m1/s1.

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

(2S)-2-amino-3-(4-hydroxyphenyl)-N-[(2R)-1-[[2-[methyl-[(2S)-1-(2-methylsulfonylpropylamino)-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]propanamide has a molecular weight of 589.72 g/mol, XLogP of -0.50, 14 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-amino-3-(4-hydroxyphenyl)-N-[(2R)-1-[[2-[methyl-[(2S)-1-(2-methylsulfonylpropylamino)-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]propanamide is sourced from PubChem (CID 22810700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).