(2S)-2-[[(2S)-2-[[2-[5-(aminomethyl)-2,3-dihydro-1-benzofuran-3-yl]acetyl]amino]-3-phenylpropanoyl]amino]-N-[(2S,3S)-1-cyclohexyl-3-hydroxy-5-(2-methylpropylamino)-5-oxopentan-2-yl]-4-methylpentanamide;dihydrate;hydrochloride

C41H66ClN5O8 — CID 70369381

IUPAC(2S)-2-[[(2S)-2-[[2-[5-(aminomethyl)-2,3-dihydro-1-benzofuran-3-yl]acetyl]amino]-3-phenylpropanoyl]amino]-N-[(2S,3S)-1-cyclohexyl-3-hydroxy-5-(2-methylpropylamino)-5-oxopentan-2-yl]-4-methylpentanamide;dihydrate;hydrochloride
SMILESCC(C)CNC(=O)C[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)CC1COc2ccc(CN)cc21.Cl.O.O
InChIInChI=1S/C41H61N5O6.ClH.2H2O/c1-26(2)17-34(40(50)45-33(19-28-11-7-5-8-12-28)36(47)22-38(48)43-24-27(3)4)46-41(51)35(20-29-13-9-6-10-14-29)44-39(49)21-31-25-52-37-16-15-30(23-42)18-32(31)37;;;/h6,9-10,13-16,18,26-28,31,33-36,47H,5,7-8,11-12,17,19-25,42H2,1-4H3,(H,43,48)(H,44,49)(H,45,50)(H,46,51);1H;2*1H2/t31?,33-,34-,35-,36-;;;/m0.../s1
InChIKeyCWAPUEZNAOHHGH-PTLBLVRUSA-N
MW792.46 g/mol
LogP3.02
Rot. Bonds19

About (2S)-2-[[(2S)-2-[[2-[5-(aminomethyl)-2,3-dihydro-1-benzofuran-3-yl]acetyl]amino]-3-phenylpropanoyl]amino]-N-[(2S,3S)-1-cyclohexyl-3-hydroxy-5-(2-methylpropylamino)-5-oxopentan-2-yl]-4-methylpentanamide;dihydrate;hydrochloride

(2S)-2-[[(2S)-2-[[2-[5-(aminomethyl)-2,3-dihydro-1-benzofuran-3-yl]acetyl]amino]-3-phenylpropanoyl]amino]-N-[(2S,3S)-1-cyclohexyl-3-hydroxy-5-(2-methylpropylamino)-5-oxopentan-2-yl]-4-methylpentanamide;dihydrate;hydrochloride (PubChem CID 70369381) has the molecular formula C41H66ClN5O8 and a molecular weight of 792.46 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-[[2-[5-(aminomethyl)-2,3-dihydro-1-benzofuran-3-yl]acetyl]amino]-3-phenylpropanoyl]amino]-N-[(2S,3S)-1-cyclohexyl-3-hydroxy-5-(2-methylpropylamino)-5-oxopentan-2-yl]-4-methylpentanamide;dihydrate;hydrochloride.

Molecular Properties

Compound Name(2S)-2-[[(2S)-2-[[2-[5-(aminomethyl)-2,3-dihydro-1-benzofuran-3-yl]acetyl]amino]-3-phenylpropanoyl]amino]-N-[(2S,3S)-1-cyclohexyl-3-hydroxy-5-(2-methylpropylamino)-5-oxopentan-2-yl]-4-methylpentanamide;dihydrate;hydrochloride
PubChem CID70369381
Molecular FormulaC41H66ClN5O8
Molecular Weight792.46 g/mol
Exact Mass791.46
IUPAC Name(2S)-2-[[(2S)-2-[[2-[5-(aminomethyl)-2,3-dihydro-1-benzofuran-3-yl]acetyl]amino]-3-phenylpropanoyl]amino]-N-[(2S,3S)-1-cyclohexyl-3-hydroxy-5-(2-methylpropylamino)-5-oxopentan-2-yl]-4-methylpentanamide;dihydrate;hydrochloride
SMILESCC(C)CNC(=O)C[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)CC1COc2ccc(CN)cc21.Cl.O.O
InChIInChI=1S/C41H61N5O6.ClH.2H2O/c1-26(2)17-34(40(50)45-33(19-28-11-7-5-8-12-28)36(47)22-38(48)43-24-27(3)4)46-41(51)35(20-29-13-9-6-10-14-29)44-39(49)21-31-25-52-37-16-15-30(23-42)18-32(31)37;;;/h6,9-10,13-16,18,26-28,31,33-36,47H,5,7-8,11-12,17,19-25,42H2,1-4H3,(H,43,48)(H,44,49)(H,45,50)(H,46,51);1H;2*1H2/t31?,33-,34-,35-,36-;;;/m0.../s1
InChIKeyCWAPUEZNAOHHGH-PTLBLVRUSA-N
XLogP3.02
TPSA234.88 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds19
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500792.46
LogP ≤ 53.02
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Analyze (2S)-2-[[(2S)-2-[[2-[5-(aminomethyl)-2,3-dihydro-1-benzofuran-3-yl]acetyl]amino]-3-phenylpropanoyl]amino]-N-[(2S,3S)-1-cyclohexyl-3-hydroxy-5-(2-methylpropylamino)-5-oxopentan-2-yl]-4-methylpentanamide;dihydrate;hydrochloride with MolForge

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Related Compounds

methyl 3-[2-[[(2S)-1-[[(2S)-1-[[(2S,3S)-1-cyclohexyl-3-hydroxy-5-(2-methylpropylamino)-5-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]-2,3-dihydro-1-benzofuran-5-carboxylate
CID 70369185
(2S)-2-[[(2S)-2-[[2-[5-(2-aminoethyl)-2-oxo-1,3-dihydroindol-3-yl]acetyl]amino]-3-phenylpropanoyl]amino]-N-[(2S,3S)-1-cyclohexyl-3-hydroxy-5-(2-methylpropylamino)-5-oxopentan-2-yl]-4-methylpentanamide;hydrate
CID 70369229
N-[(2S)-1-[[(2S)-1-[[(2S,3S)-1-cyclohexyl-3-hydroxy-5-(2-methylpropylamino)-5-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-1,1-dioxo-2,3-dihydro-1-benzothiophene-2-carboxamide
CID 70368960
(2S)-2-[[(2S)-2-[acetyl-(2-oxo-1,3-dihydroindol-3-yl)amino]-3-phenylpropanoyl]amino]-N-[1-cyclohexyl-3-hydroxy-5-(2-methylpropylamino)-5-oxopentan-2-yl]-4-methylpentanamide;hydrate
CID 70369289
(3S,4S)-4-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-5-cyclohexyl-3-hydroxy-N-(2-methylpropyl)pentanamide
CID 70368972
(3S,4S,6S)-2-amino-6-[[(2S)-2-[[2-(5-cyano-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)acetyl]amino]-3-phenylpropanoyl]amino]-4-(cyclohexylmethyl)-3-hydroxy-8-methyl-N-(2-methylpropyl)-5-oxononanamide
CID 70369366
tert-butyl N-[(2S)-1-[[2-[[(2S,3S,5S)-5-(aminomethyl)-1-cyclohexyl-3-hydroxy-7-methyloctan-2-yl]amino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 70049172
(2R)-N-[(2S)-1-[[4-(aminomethyl)phenyl]methylamino]-1-oxo-3-phenylpropan-2-yl]-3-cyclohexyl-2-(propanoylamino)propanamide
CID 71185589
N-[1-[[(3S,4S)-4-amino-5-cyclohexyl-3-hydroxypentanoyl]amino]-1-oxo-3-phenylpropan-2-yl]-2-(tert-butylsulfamoylamino)-4-methylpentanamide
CID 70369407
4-amino-N-[(2S)-1-[[(2S)-1-[[(2S,3S)-1-cyclohexyl-3,4-dihydroxy-4-methylpentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]piperidine-1-carboxamide
CID 15021711
[(2S)-1-[[(2S)-1-[[(2S,3R,5S)-1-cyclohexyl-5-ethyl-3-hydroxy-6-methylheptan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamic acid
CID 67876591
[(2S)-1-[[(2S)-1-[[(2S,3S,5S)-1-cyclohexyl-3-hydroxy-6-methyl-5-[2-(3-phenylpropanoylamino)ethyl]heptan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamic acid
CID 22845434

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-[[2-[5-(aminomethyl)-2,3-dihydro-1-benzofuran-3-yl]acetyl]amino]-3-phenylpropanoyl]amino]-N-[(2S,3S)-1-cyclohexyl-3-hydroxy-5-(2-methylpropylamino)-5-oxopentan-2-yl]-4-methylpentanamide;dihydrate;hydrochloride?
The IUPAC name of (2S)-2-[[(2S)-2-[[2-[5-(aminomethyl)-2,3-dihydro-1-benzofuran-3-yl]acetyl]amino]-3-phenylpropanoyl]amino]-N-[(2S,3S)-1-cyclohexyl-3-hydroxy-5-(2-methylpropylamino)-5-oxopentan-2-yl]-4-methylpentanamide;dihydrate;hydrochloride (CID 70369381) is (2S)-2-[[(2S)-2-[[2-[5-(aminomethyl)-2,3-dihydro-1-benzofuran-3-yl]acetyl]amino]-3-phenylpropanoyl]amino]-N-[(2S,3S)-1-cyclohexyl-3-hydroxy-5-(2-methylpropylamino)-5-oxopentan-2-yl]-4-methylpentanamide;dihydrate;hydrochloride.
What is the SMILES notation for (2S)-2-[[(2S)-2-[[2-[5-(aminomethyl)-2,3-dihydro-1-benzofuran-3-yl]acetyl]amino]-3-phenylpropanoyl]amino]-N-[(2S,3S)-1-cyclohexyl-3-hydroxy-5-(2-methylpropylamino)-5-oxopentan-2-yl]-4-methylpentanamide;dihydrate;hydrochloride?
The canonical SMILES for (2S)-2-[[(2S)-2-[[2-[5-(aminomethyl)-2,3-dihydro-1-benzofuran-3-yl]acetyl]amino]-3-phenylpropanoyl]amino]-N-[(2S,3S)-1-cyclohexyl-3-hydroxy-5-(2-methylpropylamino)-5-oxopentan-2-yl]-4-methylpentanamide;dihydrate;hydrochloride is CC(C)CNC(=O)C[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)CC1COc2ccc(CN)cc21.Cl.O.O.
What is the InChIKey of (2S)-2-[[(2S)-2-[[2-[5-(aminomethyl)-2,3-dihydro-1-benzofuran-3-yl]acetyl]amino]-3-phenylpropanoyl]amino]-N-[(2S,3S)-1-cyclohexyl-3-hydroxy-5-(2-methylpropylamino)-5-oxopentan-2-yl]-4-methylpentanamide;dihydrate;hydrochloride?
The InChIKey is CWAPUEZNAOHHGH-PTLBLVRUSA-N. The full InChI is InChI=1S/C41H61N5O6.ClH.2H2O/c1-26(2)17-34(40(50)45-33(19-28-11-7-5-8-12-28)36(47)22-38(48)43-24-27(3)4)46-41(51)35(20-29-13-9-6-10-14-29)44-39(49)21-31-25-52-37-16-15-30(23-42)18-32(31)37;;;/h6,9-10,13-16,18,26-28,31,33-36,47H,5,7-8,11-12,17,19-25,42H2,1-4H3,(H,43,48)(H,44,49)(H,45,50)(H,46,51);1H;2*1H2/t31?,33-,34-,35-,36-;;;/m0.../s1.
What are the key properties of (2S)-2-[[(2S)-2-[[2-[5-(aminomethyl)-2,3-dihydro-1-benzofuran-3-yl]acetyl]amino]-3-phenylpropanoyl]amino]-N-[(2S,3S)-1-cyclohexyl-3-hydroxy-5-(2-methylpropylamino)-5-oxopentan-2-yl]-4-methylpentanamide;dihydrate;hydrochloride?
(2S)-2-[[(2S)-2-[[2-[5-(aminomethyl)-2,3-dihydro-1-benzofuran-3-yl]acetyl]amino]-3-phenylpropanoyl]amino]-N-[(2S,3S)-1-cyclohexyl-3-hydroxy-5-(2-methylpropylamino)-5-oxopentan-2-yl]-4-methylpentanamide;dihydrate;hydrochloride has a molecular weight of 792.46 g/mol, XLogP of 3.02, 19 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-2-[[2-[5-(aminomethyl)-2,3-dihydro-1-benzofuran-3-yl]acetyl]amino]-3-phenylpropanoyl]amino]-N-[(2S,3S)-1-cyclohexyl-3-hydroxy-5-(2-methylpropylamino)-5-oxopentan-2-yl]-4-methylpentanamide;dihydrate;hydrochloride is sourced from PubChem (CID 70369381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).