(2S)-2-amino-N-[(2S)-1-[[2-[[(2S)-1-[[(2S)-1-hydroxy-4-[(R)-methylsulfinyl]butan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-methylamino]-2-oxoethyl]amino]-1-oxopropan-2-yl]-3-(4-hydroxyphenyl)propanamide

C29H41N5O7S — CID 155903715

IUPAC(2S)-2-amino-N-[(2S)-1-[[2-[[(2S)-1-[[(2S)-1-hydroxy-4-[(R)-methylsulfinyl]butan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-methylamino]-2-oxoethyl]amino]-1-oxopropan-2-yl]-3-(4-hydroxyphenyl)propanamide
SMILESC[C@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)NCC(=O)N(C)[C@@H](Cc1ccccc1)C(=O)N[C@H](CO)CC[S@@](C)=O
InChIInChI=1S/C29H41N5O7S/c1-19(32-28(39)24(30)15-21-9-11-23(36)12-10-21)27(38)31-17-26(37)34(2)25(16-20-7-5-4-6-8-20)29(40)33-22(18-35)13-14-42(3)41/h4-12,19,22,24-25,35-36H,13-18,30H2,1-3H3,(H,31,38)(H,32,39)(H,33,40)/t19-,22-,24-,25-,42+/m0/s1
InChIKeyHYZHONGSQNXMPH-YJRDZJJMSA-N
MW603.74 g/mol
LogP-0.80
Rot. Bonds16

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

(2S)-2-amino-N-[(2S)-1-[[2-[[(2S)-1-[[(2S)-1-hydroxy-4-[(R)-methylsulfinyl]butan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-methylamino]-2-oxoethyl]amino]-1-oxopropan-2-yl]-3-(4-hydroxyphenyl)propanamide (PubChem CID 155903715) has the molecular formula C29H41N5O7S and a molecular weight of 603.74 g/mol. Its IUPAC name is (2S)-2-amino-N-[(2S)-1-[[2-[[(2S)-1-[[(2S)-1-hydroxy-4-[(R)-methylsulfinyl]butan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-methylamino]-2-oxoethyl]amino]-1-oxopropan-2-yl]-3-(4-hydroxyphenyl)propanamide.

Molecular Properties

Compound Name(2S)-2-amino-N-[(2S)-1-[[2-[[(2S)-1-[[(2S)-1-hydroxy-4-[(R)-methylsulfinyl]butan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-methylamino]-2-oxoethyl]amino]-1-oxopropan-2-yl]-3-(4-hydroxyphenyl)propanamide
PubChem CID155903715
Molecular FormulaC29H41N5O7S
Molecular Weight603.74 g/mol
Exact Mass603.27
IUPAC Name(2S)-2-amino-N-[(2S)-1-[[2-[[(2S)-1-[[(2S)-1-hydroxy-4-[(R)-methylsulfinyl]butan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-methylamino]-2-oxoethyl]amino]-1-oxopropan-2-yl]-3-(4-hydroxyphenyl)propanamide
SMILESC[C@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)NCC(=O)N(C)[C@@H](Cc1ccccc1)C(=O)N[C@H](CO)CC[S@@](C)=O
InChIInChI=1S/C29H41N5O7S/c1-19(32-28(39)24(30)15-21-9-11-23(36)12-10-21)27(38)31-17-26(37)34(2)25(16-20-7-5-4-6-8-20)29(40)33-22(18-35)13-14-42(3)41/h4-12,19,22,24-25,35-36H,13-18,30H2,1-3H3,(H,31,38)(H,32,39)(H,33,40)/t19-,22-,24-,25-,42+/m0/s1
InChIKeyHYZHONGSQNXMPH-YJRDZJJMSA-N
XLogP-0.80
TPSA191.16 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500603.74
LogP ≤ 5-0.80
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Analyze (2S)-2-amino-N-[(2S)-1-[[2-[[(2S)-1-[[(2S)-1-hydroxy-4-[(R)-methylsulfinyl]butan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-methylamino]-2-oxoethyl]amino]-1-oxopropan-2-yl]-3-(4-hydroxyphenyl)propanamide with MolForge

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Related Compounds

(2S)-2-amino-3-(4-hydroxyphenyl)-N-[(2R)-1-[[2-[methyl-[(2S)-1-[methyl(3-methylsulfinylpropyl)amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]propanamide
CID 22810691
(2S)-2-amino-3-(4-hydroxyphenyl)-N-[(2R)-1-[[2-[methyl-[1-[(3-methyl-2-oxobutyl)amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]propanamide
CID 173196797
2-[[2-[[2-[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoylamino]acetyl]-methylamino]-3-phenylpropanoyl]amino]-N,N-dimethylethanamine oxide
CID 10460365
(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
(2S)-2-[[2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]acetyl]-methylamino]-N-(2-hydroxyethyl)-4-methylpentanamide
CID 14019922
2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-N-[2-[(1-hydroxy-3-phenylpropan-2-yl)amino]-2-oxoethyl]-4-methylsulfinylbutanamide
CID 13042176
(2R)-2-[[2-[[(2R)-2-[[(2R)-2-amino-3-(4-hydroxy-3,5-diiodophenyl)propanoyl]amino]propanoyl]amino]acetyl]-methylamino]-N-(2-hydroxyethyl)-3-phenylpropanamide
CID 56845451
(2S)-2-[[2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxy-3,5-diiodophenyl)propanoyl]amino]propanoyl]amino]acetyl]-methylamino]-N-(2-hydroxyethyl)-3-phenylpropanamide
CID 91873493
2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylsulfinylbutanoyl]amino]-3-phenylpropanoyl]amino]propanoic acid
CID 73348687
(5R)-5-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-N-[(2S)-1-(2-hydroxyethylamino)-1-oxo-3-phenylpropan-2-yl]-N-methyl-4-oxohexanamide
CID 158113566
(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-N-[2-[methyl-[(2S)-1-(3-methylsulfanylpropylamino)-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]-4-methylsulfanylbutanamide
CID 22810707
(2S)-2-(diaminomethylideneamino)-N-[(2R)-1-[[2-[[(2S)-2-[[(2S)-1-hydroxy-4-methylsulfinylbutan-2-yl]-methylamino]-3-phenylpropanoyl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]-3-(4-hydroxyphenyl)propanamide
CID 5487604

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-[(2S)-1-[[2-[[(2S)-1-[[(2S)-1-hydroxy-4-[(R)-methylsulfinyl]butan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-methylamino]-2-oxoethyl]amino]-1-oxopropan-2-yl]-3-(4-hydroxyphenyl)propanamide?
The IUPAC name of (2S)-2-amino-N-[(2S)-1-[[2-[[(2S)-1-[[(2S)-1-hydroxy-4-[(R)-methylsulfinyl]butan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-methylamino]-2-oxoethyl]amino]-1-oxopropan-2-yl]-3-(4-hydroxyphenyl)propanamide (CID 155903715) is (2S)-2-amino-N-[(2S)-1-[[2-[[(2S)-1-[[(2S)-1-hydroxy-4-[(R)-methylsulfinyl]butan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-methylamino]-2-oxoethyl]amino]-1-oxopropan-2-yl]-3-(4-hydroxyphenyl)propanamide.
What is the SMILES notation for (2S)-2-amino-N-[(2S)-1-[[2-[[(2S)-1-[[(2S)-1-hydroxy-4-[(R)-methylsulfinyl]butan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-methylamino]-2-oxoethyl]amino]-1-oxopropan-2-yl]-3-(4-hydroxyphenyl)propanamide?
The canonical SMILES for (2S)-2-amino-N-[(2S)-1-[[2-[[(2S)-1-[[(2S)-1-hydroxy-4-[(R)-methylsulfinyl]butan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-methylamino]-2-oxoethyl]amino]-1-oxopropan-2-yl]-3-(4-hydroxyphenyl)propanamide is C[C@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)NCC(=O)N(C)[C@@H](Cc1ccccc1)C(=O)N[C@H](CO)CC[S@@](C)=O.
What is the InChIKey of (2S)-2-amino-N-[(2S)-1-[[2-[[(2S)-1-[[(2S)-1-hydroxy-4-[(R)-methylsulfinyl]butan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-methylamino]-2-oxoethyl]amino]-1-oxopropan-2-yl]-3-(4-hydroxyphenyl)propanamide?
The InChIKey is HYZHONGSQNXMPH-YJRDZJJMSA-N. The full InChI is InChI=1S/C29H41N5O7S/c1-19(32-28(39)24(30)15-21-9-11-23(36)12-10-21)27(38)31-17-26(37)34(2)25(16-20-7-5-4-6-8-20)29(40)33-22(18-35)13-14-42(3)41/h4-12,19,22,24-25,35-36H,13-18,30H2,1-3H3,(H,31,38)(H,32,39)(H,33,40)/t19-,22-,24-,25-,42+/m0/s1.
What are the key properties of (2S)-2-amino-N-[(2S)-1-[[2-[[(2S)-1-[[(2S)-1-hydroxy-4-[(R)-methylsulfinyl]butan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-methylamino]-2-oxoethyl]amino]-1-oxopropan-2-yl]-3-(4-hydroxyphenyl)propanamide?
(2S)-2-amino-N-[(2S)-1-[[2-[[(2S)-1-[[(2S)-1-hydroxy-4-[(R)-methylsulfinyl]butan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-methylamino]-2-oxoethyl]amino]-1-oxopropan-2-yl]-3-(4-hydroxyphenyl)propanamide has a molecular weight of 603.74 g/mol, XLogP of -0.80, 16 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-[(2S)-1-[[2-[[(2S)-1-[[(2S)-1-hydroxy-4-[(R)-methylsulfinyl]butan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-methylamino]-2-oxoethyl]amino]-1-oxopropan-2-yl]-3-(4-hydroxyphenyl)propanamide is sourced from PubChem (CID 155903715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).