(2R)-N-[(2R)-1-[[2-[[(2S)-1-(2-adamantylamino)-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]-2-amino-2,4-dimethylpentanamide

C33H51N5O4S — CID 70480630

IUPAC(2R)-N-[(2R)-1-[[2-[[(2S)-1-(2-adamantylamino)-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]-2-amino-2,4-dimethylpentanamide
SMILESCSCC[C@@H](NC(=O)[C@](C)(N)CC(C)C)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)NC1C2CC3CC(C2)CC1C3
InChIInChI=1S/C33H51N5O4S/c1-20(2)18-33(3,34)32(42)37-26(10-11-43-4)30(40)35-19-28(39)36-27(17-21-8-6-5-7-9-21)31(41)38-29-24-13-22-12-23(15-24)16-25(29)14-22/h5-9,20,22-27,29H,10-19,34H2,1-4H3,(H,35,40)(H,36,39)(H,37,42)(H,38,41)/t22?,23?,24?,25?,26-,27+,29?,33-/m1/s1
InChIKeyKOTYJYJFXBJAIL-ZQQWTBDOSA-N
MW613.87 g/mol
LogP2.77
Rot. Bonds15

About (2R)-N-[(2R)-1-[[2-[[(2S)-1-(2-adamantylamino)-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]-2-amino-2,4-dimethylpentanamide

(2R)-N-[(2R)-1-[[2-[[(2S)-1-(2-adamantylamino)-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]-2-amino-2,4-dimethylpentanamide (PubChem CID 70480630) has the molecular formula C33H51N5O4S and a molecular weight of 613.87 g/mol. Its IUPAC name is (2R)-N-[(2R)-1-[[2-[[(2S)-1-(2-adamantylamino)-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]-2-amino-2,4-dimethylpentanamide.

Molecular Properties

Compound Name(2R)-N-[(2R)-1-[[2-[[(2S)-1-(2-adamantylamino)-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]-2-amino-2,4-dimethylpentanamide
PubChem CID70480630
Molecular FormulaC33H51N5O4S
Molecular Weight613.87 g/mol
Exact Mass613.37
IUPAC Name(2R)-N-[(2R)-1-[[2-[[(2S)-1-(2-adamantylamino)-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]-2-amino-2,4-dimethylpentanamide
SMILESCSCC[C@@H](NC(=O)[C@](C)(N)CC(C)C)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)NC1C2CC3CC(C2)CC1C3
InChIInChI=1S/C33H51N5O4S/c1-20(2)18-33(3,34)32(42)37-26(10-11-43-4)30(40)35-19-28(39)36-27(17-21-8-6-5-7-9-21)31(41)38-29-24-13-22-12-23(15-24)16-25(29)14-22/h5-9,20,22-27,29H,10-19,34H2,1-4H3,(H,35,40)(H,36,39)(H,37,42)(H,38,41)/t22?,23?,24?,25?,26-,27+,29?,33-/m1/s1
InChIKeyKOTYJYJFXBJAIL-ZQQWTBDOSA-N
XLogP2.77
TPSA142.42 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500613.87
LogP ≤ 52.77
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Analyze (2R)-N-[(2R)-1-[[2-[[(2S)-1-(2-adamantylamino)-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]-2-amino-2,4-dimethylpentanamide with MolForge

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Launch Full Analysis

Related Compounds

(2S,3S)-N-[(2R)-1-[[2-[[(2S)-1-(2-adamantylamino)-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]-2-amino-3-methylpentanamide
CID 70480252
2-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-phenylpropanoyl]amino]acetyl]amino]-4-methylsulfanylbutanoic acid
CID 18259825
2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-4-methylsulfanylbutanoyl]amino]acetyl]amino]-3-phenylpropanoic acid
CID 22657018
2-amino-N-[5-amino-1-[[1-[[1-[[2-[[1-[(1-amino-4-methylsulfanyl-1-oxobutan-2-yl)amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1,5-dioxopentan-2-yl]pentanediamide;methane
CID 172873466
(2R)-N-[2-[2-adamantyl-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-4-methylsulfanylbutanamide;hydrochloride
CID 70479305
2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]acetyl]amino]-4-methylsulfanylbutanoyl]amino]-3-phenylpropanoic acid
CID 18748145
(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
2-[[2-[2-[(2-amino-4-methylsulfanylbutanoyl)amino]propanoylamino]acetyl]amino]-3-phenylpropanoic acid
CID 18310393
4-amino-2-[[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-phenylpropanoyl]amino]acetyl]amino]-4-oxobutanoic acid
CID 19998860
(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
3-amino-2-[(2S)-2-[[2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]acetyl]amino]-3-phenylpropanoyl]adamantane-1-carboxamide;hydrochloride
CID 70565487
4-amino-5-[[1-[[1-(carboxymethylamino)-1-oxo-3-phenylpropan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid
CID 22697651

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[(2R)-1-[[2-[[(2S)-1-(2-adamantylamino)-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]-2-amino-2,4-dimethylpentanamide?
The IUPAC name of (2R)-N-[(2R)-1-[[2-[[(2S)-1-(2-adamantylamino)-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]-2-amino-2,4-dimethylpentanamide (CID 70480630) is (2R)-N-[(2R)-1-[[2-[[(2S)-1-(2-adamantylamino)-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]-2-amino-2,4-dimethylpentanamide.
What is the SMILES notation for (2R)-N-[(2R)-1-[[2-[[(2S)-1-(2-adamantylamino)-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]-2-amino-2,4-dimethylpentanamide?
The canonical SMILES for (2R)-N-[(2R)-1-[[2-[[(2S)-1-(2-adamantylamino)-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]-2-amino-2,4-dimethylpentanamide is CSCC[C@@H](NC(=O)[C@](C)(N)CC(C)C)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)NC1C2CC3CC(C2)CC1C3.
What is the InChIKey of (2R)-N-[(2R)-1-[[2-[[(2S)-1-(2-adamantylamino)-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]-2-amino-2,4-dimethylpentanamide?
The InChIKey is KOTYJYJFXBJAIL-ZQQWTBDOSA-N. The full InChI is InChI=1S/C33H51N5O4S/c1-20(2)18-33(3,34)32(42)37-26(10-11-43-4)30(40)35-19-28(39)36-27(17-21-8-6-5-7-9-21)31(41)38-29-24-13-22-12-23(15-24)16-25(29)14-22/h5-9,20,22-27,29H,10-19,34H2,1-4H3,(H,35,40)(H,36,39)(H,37,42)(H,38,41)/t22?,23?,24?,25?,26-,27+,29?,33-/m1/s1.
What are the key properties of (2R)-N-[(2R)-1-[[2-[[(2S)-1-(2-adamantylamino)-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]-2-amino-2,4-dimethylpentanamide?
(2R)-N-[(2R)-1-[[2-[[(2S)-1-(2-adamantylamino)-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]-2-amino-2,4-dimethylpentanamide has a molecular weight of 613.87 g/mol, XLogP of 2.77, 15 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[(2R)-1-[[2-[[(2S)-1-(2-adamantylamino)-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]-2-amino-2,4-dimethylpentanamide is sourced from PubChem (CID 70480630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).