(2S)-2-[[(2S)-2-[[2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]acetyl]amino]-3-(4-fluorophenyl)propanoyl]-methylamino]-4-methylsulfanylbutanamide

C29H39FN6O6S — CID 12890020

IUPAC(2S)-2-[[(2S)-2-[[2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]acetyl]amino]-3-(4-fluorophenyl)propanoyl]-methylamino]-4-methylsulfanylbutanamide
SMILESCSCC[C@@H](C(N)=O)N(C)C(=O)[C@H](Cc1ccc(F)cc1)NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1
InChIInChI=1S/C29H39FN6O6S/c1-17(34-28(41)22(31)14-18-6-10-21(37)11-7-18)27(40)33-16-25(38)35-23(15-19-4-8-20(30)9-5-19)29(42)36(2)24(26(32)39)12-13-43-3/h4-11,17,22-24,37H,12-16,31H2,1-3H3,(H2,32,39)(H,33,40)(H,34,41)(H,35,38)/t17-,22+,23+,24+/m1/s1
InChIKeyBTENYWOTGXQICC-WFBMQCHUSA-N
MW618.73 g/mol
LogP-0.19
Rot. Bonds16

About (2S)-2-[[(2S)-2-[[2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]acetyl]amino]-3-(4-fluorophenyl)propanoyl]-methylamino]-4-methylsulfanylbutanamide

(2S)-2-[[(2S)-2-[[2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]acetyl]amino]-3-(4-fluorophenyl)propanoyl]-methylamino]-4-methylsulfanylbutanamide (PubChem CID 12890020) has the molecular formula C29H39FN6O6S and a molecular weight of 618.73 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-[[2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]acetyl]amino]-3-(4-fluorophenyl)propanoyl]-methylamino]-4-methylsulfanylbutanamide.

Molecular Properties

Compound Name(2S)-2-[[(2S)-2-[[2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]acetyl]amino]-3-(4-fluorophenyl)propanoyl]-methylamino]-4-methylsulfanylbutanamide
PubChem CID12890020
Molecular FormulaC29H39FN6O6S
Molecular Weight618.73 g/mol
Exact Mass618.26
IUPAC Name(2S)-2-[[(2S)-2-[[2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]acetyl]amino]-3-(4-fluorophenyl)propanoyl]-methylamino]-4-methylsulfanylbutanamide
SMILESCSCC[C@@H](C(N)=O)N(C)C(=O)[C@H](Cc1ccc(F)cc1)NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1
InChIInChI=1S/C29H39FN6O6S/c1-17(34-28(41)22(31)14-18-6-10-21(37)11-7-18)27(40)33-16-25(38)35-23(15-19-4-8-20(30)9-5-19)29(42)36(2)24(26(32)39)12-13-43-3/h4-11,17,22-24,37H,12-16,31H2,1-3H3,(H2,32,39)(H,33,40)(H,34,41)(H,35,38)/t17-,22+,23+,24+/m1/s1
InChIKeyBTENYWOTGXQICC-WFBMQCHUSA-N
XLogP-0.19
TPSA196.95 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.73
LogP ≤ 5-0.19
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Analyze (2S)-2-[[(2S)-2-[[2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]acetyl]amino]-3-(4-fluorophenyl)propanoyl]-methylamino]-4-methylsulfanylbutanamide with MolForge

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Related Compounds

(2S)-2-amino-N-[(2R)-1-[[2-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-methylamino]-3-(4-fluorophenyl)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]-3-(4-hydroxyphenyl)propanamide
CID 70475994
(2S)-2-[[(2S)-2-[[2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]acetyl]amino]-3-phenylpropanoyl]-methylamino]-4-methylsulfanylbutanoic acid
CID 70596195
(2R)-2-[[(2S)-2-[[2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-methylsulfanylbutanamide
CID 71308356
(2S)-2-amino-N-[(2R)-1-[[2-[[(2S)-1-[4-[(2S)-2-[[2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]acetyl]amino]-3-(4-fluorophenyl)propanoyl]piperazin-1-yl]-3-(4-fluorophenyl)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]-3-(4-hydroxyphenyl)propanamide
CID 167312400
(2R)-2-[[(2S)-2-[[2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-methylsulfanylbutanoic acid
CID 10371137
(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-N-[2-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]-4-methylsulfanylbutanamide
CID 13174937
(2S)-2-amino-3-(4-hydroxyphenyl)-N-[(2R)-1-oxo-1-[[2-oxo-2-[(3-oxo-1-phenylbutan-2-yl)amino]ethyl]amino]propan-2-yl]propanamide
CID 13342252
(2S)-2-amino-N-[(2R)-1-[[2-[[(2S)-1-[2-[(2S)-2-amino-4-methylsulfanylbutanoyl]hydrazinyl]-3-(4-nitrophenyl)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]-3-(4-hydroxyphenyl)propanamide
CID 24841559
(2S)-2-[[(2S)-2-[[2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]acetyl]amino]-4-phenylbutanoyl]amino]-4-methylsulfanylbutanoic acid
CID 54165474
(2S)-2-[[(2S)-2-[[2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-methylsulfanylbutanamide
CID 71380468
(2S)-N-[(2S)-2-[[2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]acetyl]amino]propanoyl]-N-(3-methoxyphenyl)-2-(methylamino)-4-methylsulfanylbutanamide
CID 70519537
(2S)-2-[[(2S)-2-[[2-[[(2R)-2-[[(2S)-2-amino-3-(3,4-dimethoxyphenyl)propanoyl]amino]propanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-methylsulfanylbutanamide
CID 54509920

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-[[2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]acetyl]amino]-3-(4-fluorophenyl)propanoyl]-methylamino]-4-methylsulfanylbutanamide?
The IUPAC name of (2S)-2-[[(2S)-2-[[2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]acetyl]amino]-3-(4-fluorophenyl)propanoyl]-methylamino]-4-methylsulfanylbutanamide (CID 12890020) is (2S)-2-[[(2S)-2-[[2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]acetyl]amino]-3-(4-fluorophenyl)propanoyl]-methylamino]-4-methylsulfanylbutanamide.
What is the SMILES notation for (2S)-2-[[(2S)-2-[[2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]acetyl]amino]-3-(4-fluorophenyl)propanoyl]-methylamino]-4-methylsulfanylbutanamide?
The canonical SMILES for (2S)-2-[[(2S)-2-[[2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]acetyl]amino]-3-(4-fluorophenyl)propanoyl]-methylamino]-4-methylsulfanylbutanamide is CSCC[C@@H](C(N)=O)N(C)C(=O)[C@H](Cc1ccc(F)cc1)NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1.
What is the InChIKey of (2S)-2-[[(2S)-2-[[2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]acetyl]amino]-3-(4-fluorophenyl)propanoyl]-methylamino]-4-methylsulfanylbutanamide?
The InChIKey is BTENYWOTGXQICC-WFBMQCHUSA-N. The full InChI is InChI=1S/C29H39FN6O6S/c1-17(34-28(41)22(31)14-18-6-10-21(37)11-7-18)27(40)33-16-25(38)35-23(15-19-4-8-20(30)9-5-19)29(42)36(2)24(26(32)39)12-13-43-3/h4-11,17,22-24,37H,12-16,31H2,1-3H3,(H2,32,39)(H,33,40)(H,34,41)(H,35,38)/t17-,22+,23+,24+/m1/s1.
What are the key properties of (2S)-2-[[(2S)-2-[[2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]acetyl]amino]-3-(4-fluorophenyl)propanoyl]-methylamino]-4-methylsulfanylbutanamide?
(2S)-2-[[(2S)-2-[[2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]acetyl]amino]-3-(4-fluorophenyl)propanoyl]-methylamino]-4-methylsulfanylbutanamide has a molecular weight of 618.73 g/mol, XLogP of -0.19, 16 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-2-[[2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]acetyl]amino]-3-(4-fluorophenyl)propanoyl]-methylamino]-4-methylsulfanylbutanamide is sourced from PubChem (CID 12890020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).