lithium (3S)-1-[(2S)-2-[[(2S)-2-[[2-[3-[6-[(1R)-1-hydroxyethyl]isoquinolin-3-yl]phenyl]acetyl]amino]-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylate

C32H38LiN5O6 — CID 140627488

IUPAClithium (3S)-1-[(2S)-2-[[(2S)-2-[[2-[3-[6-[(1R)-1-hydroxyethyl]isoquinolin-3-yl]phenyl]acetyl]amino]-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylate
SMILESCC(C)[C@H](NC(=O)Cc1cccc(-c2cc3cc([C@@H](C)O)ccc3cn2)c1)C(=O)N[C@@H](C)C(=O)N1CCC[C@@H](C(=O)[O-])N1.[Li+]
InChIInChI=1S/C32H39N5O6.Li/c1-18(2)29(30(40)34-19(3)31(41)37-12-6-9-26(36-37)32(42)43)35-28(39)14-21-7-5-8-23(13-21)27-16-25-15-22(20(4)38)10-11-24(25)17-33-27;/h5,7-8,10-11,13,15-20,26,29,36,38H,6,9,12,14H2,1-4H3,(H,34,40)(H,35,39)(H,42,43);/q;+1/p-1/t19-,20+,26-,29-;/m0./s1
InChIKeyXFLJQSGTSJNEQH-HPOMHLOCSA-M
MW595.63 g/mol
LogP-1.61
Rot. Bonds10

About lithium (3S)-1-[(2S)-2-[[(2S)-2-[[2-[3-[6-[(1R)-1-hydroxyethyl]isoquinolin-3-yl]phenyl]acetyl]amino]-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylate

lithium (3S)-1-[(2S)-2-[[(2S)-2-[[2-[3-[6-[(1R)-1-hydroxyethyl]isoquinolin-3-yl]phenyl]acetyl]amino]-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylate (PubChem CID 140627488) has the molecular formula C32H38LiN5O6 and a molecular weight of 595.63 g/mol. Its IUPAC name is lithium (3S)-1-[(2S)-2-[[(2S)-2-[[2-[3-[6-[(1R)-1-hydroxyethyl]isoquinolin-3-yl]phenyl]acetyl]amino]-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylate.

Molecular Properties

Compound Namelithium (3S)-1-[(2S)-2-[[(2S)-2-[[2-[3-[6-[(1R)-1-hydroxyethyl]isoquinolin-3-yl]phenyl]acetyl]amino]-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylate
PubChem CID140627488
Molecular FormulaC32H38LiN5O6
Molecular Weight595.63 g/mol
Exact Mass595.30
IUPAC Namelithium (3S)-1-[(2S)-2-[[(2S)-2-[[2-[3-[6-[(1R)-1-hydroxyethyl]isoquinolin-3-yl]phenyl]acetyl]amino]-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylate
SMILESCC(C)[C@H](NC(=O)Cc1cccc(-c2cc3cc([C@@H](C)O)ccc3cn2)c1)C(=O)N[C@@H](C)C(=O)N1CCC[C@@H](C(=O)[O-])N1.[Li+]
InChIInChI=1S/C32H39N5O6.Li/c1-18(2)29(30(40)34-19(3)31(41)37-12-6-9-26(36-37)32(42)43)35-28(39)14-21-7-5-8-23(13-21)27-16-25-15-22(20(4)38)10-11-24(25)17-33-27;/h5,7-8,10-11,13,15-20,26,29,36,38H,6,9,12,14H2,1-4H3,(H,34,40)(H,35,39)(H,42,43);/q;+1/p-1/t19-,20+,26-,29-;/m0./s1
InChIKeyXFLJQSGTSJNEQH-HPOMHLOCSA-M
XLogP-1.61
TPSA163.79 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500595.63
LogP ≤ 5-1.61
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze lithium (3S)-1-[(2S)-2-[[(2S)-2-[[2-[3-[6-[(1R)-1-hydroxyethyl]isoquinolin-3-yl]phenyl]acetyl]amino]-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2,2-dichloropropyl 1-[2-[[2-[[2-[3-[6-(1-hydroxyethyl)isoquinolin-3-yl]phenyl]acetyl]amino]-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylate
CID 123937634
1-[2-[[2-[[2-[4-[3-(1-hydroxyethyl)phenyl]phenoxy]acetyl]amino]-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylic acid
CID 123393415
1-[2-[[2-[[3-[6-(1-hydroxyethyl)isoquinolin-3-yl]oxy-2,2-dimethylpropanoyl]amino]-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylic acid
CID 123457952
2,2,2-trichloroethyl (3S)-1-[(2S)-2-[[(2S)-2-[3-[5-[3-(1-hydroxyethyl)phenyl]-2-pyridinyl]propanoylamino]-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylate
CID 126629927
1-[2-[[(2S)-2-[4-(7-ethylnaphthalen-2-yl)butanoylamino]-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylic acid
CID 163415440
N-[1-(diazinan-1-yl)-1-oxopropan-2-yl]-2-[[3-[6-(1-hydroxyethyl)isoquinolin-3-yl]oxy-2,2-dimethylpropanoyl]amino]-3-methylbutanamide
CID 123551939
[(1R)-1-(3-ethenylisoquinolin-6-yl)ethyl] (3S)-1-[(2S)-2-[[(2S,5R)-5-methyl-4-oxo-2-propan-2-yloct-7-enoyl]amino]propanoyl]diazinane-3-carboxylate
CID 159098592
[(1R)-1-(3-ethenylisoquinolin-6-yl)ethyl] (3S)-1-[(2S)-2-[[(E,2S)-5-methyl-4-oxo-2-propan-2-yloct-6-enoyl]amino]propanoyl]diazinane-3-carboxylate
CID 160503577
5-bromopent-1-ene;[(1R)-1-(3-ethenylisoquinolin-6-yl)ethyl] (3S)-1-[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylate;[(1R)-1-(3-ethenylisoquinolin-6-yl)ethyl] (3S)-1-[(2S)-2-[[(2S)-3-methyl-2-(pent-4-enylamino)butanoyl]amino]propanoyl]diazinane-3-carboxylate
CID 158620278
[(1R)-1-(3-ethenylisoquinolin-6-yl)ethyl] 1-[2-[[(E,6R)-6-ethyl-5-oxo-2-propan-2-ylnon-7-enoyl]amino]propanoyl]diazinane-3-carboxylate
CID 147297011
(2S)-N-[(2S)-1-[3-(1-hydroxyethenyl)diazinan-1-yl]-3-(3-hydroxyphenyl)-1-oxopropan-2-yl]-3-methyl-2-(2-methylpropanoylamino)butanamide
CID 121479790
N-[1-[3-(3,3-dimethylbut-1-enyl)isoquinolin-6-yl]ethyl]-N-methyl-1-[2-(2-propan-2-ylhexanoylamino)propanoyl]diazinane-3-carboxamide
CID 123480288

Frequently Asked Questions

What is the IUPAC name of lithium (3S)-1-[(2S)-2-[[(2S)-2-[[2-[3-[6-[(1R)-1-hydroxyethyl]isoquinolin-3-yl]phenyl]acetyl]amino]-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylate?
The IUPAC name of lithium (3S)-1-[(2S)-2-[[(2S)-2-[[2-[3-[6-[(1R)-1-hydroxyethyl]isoquinolin-3-yl]phenyl]acetyl]amino]-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylate (CID 140627488) is lithium (3S)-1-[(2S)-2-[[(2S)-2-[[2-[3-[6-[(1R)-1-hydroxyethyl]isoquinolin-3-yl]phenyl]acetyl]amino]-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylate.
What is the SMILES notation for lithium (3S)-1-[(2S)-2-[[(2S)-2-[[2-[3-[6-[(1R)-1-hydroxyethyl]isoquinolin-3-yl]phenyl]acetyl]amino]-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylate?
The canonical SMILES for lithium (3S)-1-[(2S)-2-[[(2S)-2-[[2-[3-[6-[(1R)-1-hydroxyethyl]isoquinolin-3-yl]phenyl]acetyl]amino]-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylate is CC(C)[C@H](NC(=O)Cc1cccc(-c2cc3cc([C@@H](C)O)ccc3cn2)c1)C(=O)N[C@@H](C)C(=O)N1CCC[C@@H](C(=O)[O-])N1.[Li+].
What is the InChIKey of lithium (3S)-1-[(2S)-2-[[(2S)-2-[[2-[3-[6-[(1R)-1-hydroxyethyl]isoquinolin-3-yl]phenyl]acetyl]amino]-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylate?
The InChIKey is XFLJQSGTSJNEQH-HPOMHLOCSA-M. The full InChI is InChI=1S/C32H39N5O6.Li/c1-18(2)29(30(40)34-19(3)31(41)37-12-6-9-26(36-37)32(42)43)35-28(39)14-21-7-5-8-23(13-21)27-16-25-15-22(20(4)38)10-11-24(25)17-33-27;/h5,7-8,10-11,13,15-20,26,29,36,38H,6,9,12,14H2,1-4H3,(H,34,40)(H,35,39)(H,42,43);/q;+1/p-1/t19-,20+,26-,29-;/m0./s1.
What are the key properties of lithium (3S)-1-[(2S)-2-[[(2S)-2-[[2-[3-[6-[(1R)-1-hydroxyethyl]isoquinolin-3-yl]phenyl]acetyl]amino]-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylate?
lithium (3S)-1-[(2S)-2-[[(2S)-2-[[2-[3-[6-[(1R)-1-hydroxyethyl]isoquinolin-3-yl]phenyl]acetyl]amino]-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylate has a molecular weight of 595.63 g/mol, XLogP of -1.61, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for lithium (3S)-1-[(2S)-2-[[(2S)-2-[[2-[3-[6-[(1R)-1-hydroxyethyl]isoquinolin-3-yl]phenyl]acetyl]amino]-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylate is sourced from PubChem (CID 140627488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).