propan-2-yl (2S)-2-[[2-[[(2S)-1-(2-aminoacetyl)pyrrolidin-2-yl]methyl-(naphthalen-1-ylmethyl)amino]acetyl]amino]-4-methylsulfanylbutanoate;dihydrochloride

C28H42Cl2N4O4S — CID 159156740

IUPACpropan-2-yl (2S)-2-[[2-[[(2S)-1-(2-aminoacetyl)pyrrolidin-2-yl]methyl-(naphthalen-1-ylmethyl)amino]acetyl]amino]-4-methylsulfanylbutanoate;dihydrochloride
SMILESCSCC[C@H](NC(=O)CN(Cc1cccc2ccccc12)C[C@@H]1CCCN1C(=O)CN)C(=O)OC(C)C.Cl.Cl
InChIInChI=1S/C28H40N4O4S.2ClH/c1-20(2)36-28(35)25(13-15-37-3)30-26(33)19-31(18-23-11-7-14-32(23)27(34)16-29)17-22-10-6-9-21-8-4-5-12-24(21)22;;/h4-6,8-10,12,20,23,25H,7,11,13-19,29H2,1-3H3,(H,30,33);2*1H/t23-,25-;;/m0../s1
InChIKeyKJZHWSSDLPLLJY-WYBXAQPNSA-N
MW601.64 g/mol
LogP3.62
Rot. Bonds13

About propan-2-yl (2S)-2-[[2-[[(2S)-1-(2-aminoacetyl)pyrrolidin-2-yl]methyl-(naphthalen-1-ylmethyl)amino]acetyl]amino]-4-methylsulfanylbutanoate;dihydrochloride

propan-2-yl (2S)-2-[[2-[[(2S)-1-(2-aminoacetyl)pyrrolidin-2-yl]methyl-(naphthalen-1-ylmethyl)amino]acetyl]amino]-4-methylsulfanylbutanoate;dihydrochloride (PubChem CID 159156740) has the molecular formula C28H42Cl2N4O4S and a molecular weight of 601.64 g/mol. Its IUPAC name is propan-2-yl (2S)-2-[[2-[[(2S)-1-(2-aminoacetyl)pyrrolidin-2-yl]methyl-(naphthalen-1-ylmethyl)amino]acetyl]amino]-4-methylsulfanylbutanoate;dihydrochloride.

Molecular Properties

Compound Namepropan-2-yl (2S)-2-[[2-[[(2S)-1-(2-aminoacetyl)pyrrolidin-2-yl]methyl-(naphthalen-1-ylmethyl)amino]acetyl]amino]-4-methylsulfanylbutanoate;dihydrochloride
PubChem CID159156740
Molecular FormulaC28H42Cl2N4O4S
Molecular Weight601.64 g/mol
Exact Mass600.23
IUPAC Namepropan-2-yl (2S)-2-[[2-[[(2S)-1-(2-aminoacetyl)pyrrolidin-2-yl]methyl-(naphthalen-1-ylmethyl)amino]acetyl]amino]-4-methylsulfanylbutanoate;dihydrochloride
SMILESCSCC[C@H](NC(=O)CN(Cc1cccc2ccccc12)C[C@@H]1CCCN1C(=O)CN)C(=O)OC(C)C.Cl.Cl
InChIInChI=1S/C28H40N4O4S.2ClH/c1-20(2)36-28(35)25(13-15-37-3)30-26(33)19-31(18-23-11-7-14-32(23)27(34)16-29)17-22-10-6-9-21-8-4-5-12-24(21)22;;/h4-6,8-10,12,20,23,25H,7,11,13-19,29H2,1-3H3,(H,30,33);2*1H/t23-,25-;;/m0../s1
InChIKeyKJZHWSSDLPLLJY-WYBXAQPNSA-N
XLogP3.62
TPSA104.97 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500601.64
LogP ≤ 53.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

propan-2-yl 4-methylsulfanyl-2-[[2-[naphthalen-1-ylmethyl-[[(2S)-1-[2-(pyridin-4-ylamino)acetyl]pyrrolidin-2-yl]methyl]amino]acetyl]amino]butanoate;hydrochloride
CID 67612215
methyl (2S)-2-[[2-[[(2S)-1-[(2R)-2-aminopropanoyl]pyrrolidin-2-yl]methyl-(naphthalen-1-ylmethyl)amino]acetyl]amino]-4-methylsulfanylbutanoate
CID 22875985
(2S)-2-[[2-[[(2S)-1-[2-(methylamino)acetyl]pyrrolidin-2-yl]methyl-(naphthalen-1-ylmethyl)amino]acetyl]amino]-4-methylsulfanylbutanoic acid;hydrochloride
CID 22876079
methyl (2S)-2-[[2-[[(2S)-1-[(2S)-2,5-diamino-5-oxopentanoyl]pyrrolidin-2-yl]methyl-(naphthalen-1-ylmethyl)amino]acetyl]amino]-4-methylsulfanylbutanoate
CID 22876013
methyl (2S)-4-methylsulfanyl-2-[[2-[naphthalen-1-ylmethyl-[[(2S)-1-(2-pyridin-3-ylacetyl)pyrrolidin-2-yl]methyl]amino]acetyl]amino]butanoate
CID 22875974
N-[(2S)-1-cyclopropylidene-4-methylsulfanyl-1-propan-2-yloxybutan-2-yl]-2-[naphthalen-1-ylmethyl-[[1-[2-(pyridin-4-ylamino)acetyl]pyrrolidin-2-yl]methyl]amino]acetamide
CID 163511650
methyl (2S)-2-[[2-[[(2S)-1-(2-aminoacetyl)pyrrolidin-2-yl]methyl-benzylamino]acetyl]amino]-4-methylsulfanylbutanoate
CID 22876009
methyl (2S)-2-[[2-[[(2S)-1-[(2S)-2-amino-3-(phenylmethoxycarbonylamino)propanoyl]pyrrolidin-2-yl]methyl-(naphthalen-1-ylmethyl)amino]acetyl]amino]-4-methylsulfanylbutanoate;dihydrochloride
CID 158960091
methyl (2S)-4-methylsulfanyl-2-[[2-[naphthalen-1-ylmethyl-[[(2S)-1-[(2S)-5-oxopyrrolidine-2-carbonyl]pyrrolidin-2-yl]methyl]amino]acetyl]amino]butanoate;(2S)-4-methylsulfanyl-2-[[2-[naphthalen-1-ylmethyl-[[(2S)-1-[(2S)-5-oxopyrrolidine-2-carbonyl]pyrrolidin-2-yl]methyl]amino]acetyl]amino]butanoic acid
CID 159168395
methyl (2S)-2-[[2-[[(2S)-1-(2-aminoacetyl)pyrrolidin-2-yl]methyl-[(3-methoxyphenyl)methyl]amino]acetyl]amino]-4-methylsulfanylbutanoate;hydrochloride
CID 67705278
methyl (2S)-4-methylsulfanyl-2-[[2-[naphthalen-1-ylmethyl-[[(2S)-1-(piperidine-4-carbonyl)pyrrolidin-2-yl]methyl]amino]acetyl]amino]butanoate;2,2,2-trifluoroacetic acid
CID 67705193
methyl (2S)-2-[[2-[[(2S)-1-[2-amino-3-(1H-imidazol-5-yl)propanoyl]pyrrolidin-2-yl]methyl-(naphthalen-1-ylmethyl)amino]acetyl]amino]-4-methylsulfanylbutanoate
CID 57254512

Frequently Asked Questions

What is the IUPAC name of propan-2-yl (2S)-2-[[2-[[(2S)-1-(2-aminoacetyl)pyrrolidin-2-yl]methyl-(naphthalen-1-ylmethyl)amino]acetyl]amino]-4-methylsulfanylbutanoate;dihydrochloride?
The IUPAC name of propan-2-yl (2S)-2-[[2-[[(2S)-1-(2-aminoacetyl)pyrrolidin-2-yl]methyl-(naphthalen-1-ylmethyl)amino]acetyl]amino]-4-methylsulfanylbutanoate;dihydrochloride (CID 159156740) is propan-2-yl (2S)-2-[[2-[[(2S)-1-(2-aminoacetyl)pyrrolidin-2-yl]methyl-(naphthalen-1-ylmethyl)amino]acetyl]amino]-4-methylsulfanylbutanoate;dihydrochloride.
What is the SMILES notation for propan-2-yl (2S)-2-[[2-[[(2S)-1-(2-aminoacetyl)pyrrolidin-2-yl]methyl-(naphthalen-1-ylmethyl)amino]acetyl]amino]-4-methylsulfanylbutanoate;dihydrochloride?
The canonical SMILES for propan-2-yl (2S)-2-[[2-[[(2S)-1-(2-aminoacetyl)pyrrolidin-2-yl]methyl-(naphthalen-1-ylmethyl)amino]acetyl]amino]-4-methylsulfanylbutanoate;dihydrochloride is CSCC[C@H](NC(=O)CN(Cc1cccc2ccccc12)C[C@@H]1CCCN1C(=O)CN)C(=O)OC(C)C.Cl.Cl.
What is the InChIKey of propan-2-yl (2S)-2-[[2-[[(2S)-1-(2-aminoacetyl)pyrrolidin-2-yl]methyl-(naphthalen-1-ylmethyl)amino]acetyl]amino]-4-methylsulfanylbutanoate;dihydrochloride?
The InChIKey is KJZHWSSDLPLLJY-WYBXAQPNSA-N. The full InChI is InChI=1S/C28H40N4O4S.2ClH/c1-20(2)36-28(35)25(13-15-37-3)30-26(33)19-31(18-23-11-7-14-32(23)27(34)16-29)17-22-10-6-9-21-8-4-5-12-24(21)22;;/h4-6,8-10,12,20,23,25H,7,11,13-19,29H2,1-3H3,(H,30,33);2*1H/t23-,25-;;/m0../s1.
What are the key properties of propan-2-yl (2S)-2-[[2-[[(2S)-1-(2-aminoacetyl)pyrrolidin-2-yl]methyl-(naphthalen-1-ylmethyl)amino]acetyl]amino]-4-methylsulfanylbutanoate;dihydrochloride?
propan-2-yl (2S)-2-[[2-[[(2S)-1-(2-aminoacetyl)pyrrolidin-2-yl]methyl-(naphthalen-1-ylmethyl)amino]acetyl]amino]-4-methylsulfanylbutanoate;dihydrochloride has a molecular weight of 601.64 g/mol, XLogP of 3.62, 13 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl (2S)-2-[[2-[[(2S)-1-(2-aminoacetyl)pyrrolidin-2-yl]methyl-(naphthalen-1-ylmethyl)amino]acetyl]amino]-4-methylsulfanylbutanoate;dihydrochloride is sourced from PubChem (CID 159156740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).