(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

C32H49N5O4S — CID 70480252

IUPAC(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
SMILESCC[C@H](C)[C@H](N)C(=O)N[C@H](CCSC)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)NC1C2CC3CC(C2)CC1C3
InChIInChI=1S/C32H49N5O4S/c1-4-19(2)28(33)32(41)36-25(10-11-42-3)30(39)34-18-27(38)35-26(17-20-8-6-5-7-9-20)31(40)37-29-23-13-21-12-22(15-23)16-24(29)14-21/h5-9,19,21-26,28-29H,4,10-18,33H2,1-3H3,(H,34,39)(H,35,38)(H,36,41)(H,37,40)/t19-,21?,22?,23?,24?,25+,26-,28-,29?/m0/s1
InChIKeyQXPPTRGPTBUUME-SZWZZJBWSA-N
MW599.84 g/mol
LogP2.38
Rot. Bonds15

About (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

(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 (PubChem CID 70480252) has the molecular formula C32H49N5O4S and a molecular weight of 599.84 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID70480252
Molecular FormulaC32H49N5O4S
Molecular Weight599.84 g/mol
Exact Mass599.35
IUPAC Name(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
SMILESCC[C@H](C)[C@H](N)C(=O)N[C@H](CCSC)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)NC1C2CC3CC(C2)CC1C3
InChIInChI=1S/C32H49N5O4S/c1-4-19(2)28(33)32(41)36-25(10-11-42-3)30(39)34-18-27(38)35-26(17-20-8-6-5-7-9-20)31(40)37-29-23-13-21-12-22(15-23)16-24(29)14-21/h5-9,19,21-26,28-29H,4,10-18,33H2,1-3H3,(H,34,39)(H,35,38)(H,36,41)(H,37,40)/t19-,21?,22?,23?,24?,25+,26-,28-,29?/m0/s1
InChIKeyQXPPTRGPTBUUME-SZWZZJBWSA-N
XLogP2.38
TPSA142.42 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500599.84
LogP ≤ 52.38
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Analyze (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 with MolForge

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Launch Full Analysis

Related Compounds

(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
2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]-4-methylsulfanylbutanoic acid
CID 22701813
benzyl (2S)-2-[[(2S)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-4-methylsulfanylbutanoate
CID 54253519
3-[[2-[(2-amino-3-methylpentanoyl)amino]-3-phenylpropanoyl]amino]-4-[(1-carboxy-3-methylsulfanylpropyl)amino]-4-oxobutanoic acid
CID 18296671
3-[(2-amino-3-methylpentanoyl)amino]-4-[[1-[(1-carboxy-2-phenylethyl)amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-4-oxobutanoic acid
CID 18502055
2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-sulfanylpropanoyl]amino]acetyl]amino]-3-phenylpropanoic acid
CID 18502355
2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]acetyl]amino]-4-methylsulfanylbutanoyl]amino]-3-phenylpropanoic acid
CID 18748145
2-adamantyl (4S)-4-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-5-oxo-5-[(2-oxo-2-phenylmethoxyethyl)amino]pentanoate
CID 10506654
(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-amino-3-methoxybutanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]-N-[(2S)-1-amino-4-methylsulfanyl-1-oxobutan-2-yl]-4-methylpentanamide
CID 56661364
2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]acetyl]amino]-3-phenylpropanoyl]amino]-3-hydroxypropanoic acid
CID 18294480
2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-4-methylsulfanylbutanoyl]amino]-3-phenylpropanoyl]amino]-3-methylpentanoic acid
CID 18750156
1-[2-[[2-[(2-amino-3-methylpentanoyl)amino]-4-methylsulfanylbutanoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carboxylic acid
CID 18296473

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC[C@H](C)[C@H](N)C(=O)N[C@H](CCSC)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)NC1C2CC3CC(C2)CC1C3.
What is the InChIKey of (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?
The InChIKey is QXPPTRGPTBUUME-SZWZZJBWSA-N. The full InChI is InChI=1S/C32H49N5O4S/c1-4-19(2)28(33)32(41)36-25(10-11-42-3)30(39)34-18-27(38)35-26(17-20-8-6-5-7-9-20)31(40)37-29-23-13-21-12-22(15-23)16-24(29)14-21/h5-9,19,21-26,28-29H,4,10-18,33H2,1-3H3,(H,34,39)(H,35,38)(H,36,41)(H,37,40)/t19-,21?,22?,23?,24?,25+,26-,28-,29?/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 599.84 g/mol, XLogP of 2.38, 15 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 70480252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).