N-[(2S)-1-amino-3-[3-[2-(dimethylamino)pyrimidin-5-yl]phenyl]-1-oxopropan-2-yl]-4-(aminomethyl)-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)cyclohexane-1-carboxamide;hydrochloride

C30H37ClN8O3 — CID 122484324

IUPACN-[(2S)-1-amino-3-[3-[2-(dimethylamino)pyrimidin-5-yl]phenyl]-1-oxopropan-2-yl]-4-(aminomethyl)-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)cyclohexane-1-carboxamide;hydrochloride
SMILESCN(C)c1ncc(-c2cccc(C[C@@H](C(N)=O)N(C(=O)C3CCC(CN)CC3)c3ccc4[nH]c(=O)[nH]c4c3)c2)cn1.Cl
InChIInChI=1S/C30H36N8O3.ClH/c1-37(2)29-33-16-22(17-34-29)21-5-3-4-19(12-21)13-26(27(32)39)38(28(40)20-8-6-18(15-31)7-9-20)23-10-11-24-25(14-23)36-30(41)35-24;/h3-5,10-12,14,16-18,20,26H,6-9,13,15,31H2,1-2H3,(H2,32,39)(H2,35,36,41);1H/t18?,20?,26-;/m0./s1
InChIKeyIWXOXIQJILXTLD-SKZWGAJTSA-N
MW593.13 g/mol
LogP3.00
Rot. Bonds9

About N-[(2S)-1-amino-3-[3-[2-(dimethylamino)pyrimidin-5-yl]phenyl]-1-oxopropan-2-yl]-4-(aminomethyl)-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)cyclohexane-1-carboxamide;hydrochloride

N-[(2S)-1-amino-3-[3-[2-(dimethylamino)pyrimidin-5-yl]phenyl]-1-oxopropan-2-yl]-4-(aminomethyl)-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)cyclohexane-1-carboxamide;hydrochloride (PubChem CID 122484324) has the molecular formula C30H37ClN8O3 and a molecular weight of 593.13 g/mol. Its IUPAC name is N-[(2S)-1-amino-3-[3-[2-(dimethylamino)pyrimidin-5-yl]phenyl]-1-oxopropan-2-yl]-4-(aminomethyl)-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)cyclohexane-1-carboxamide;hydrochloride.

Molecular Properties

Compound NameN-[(2S)-1-amino-3-[3-[2-(dimethylamino)pyrimidin-5-yl]phenyl]-1-oxopropan-2-yl]-4-(aminomethyl)-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)cyclohexane-1-carboxamide;hydrochloride
PubChem CID122484324
Molecular FormulaC30H37ClN8O3
Molecular Weight593.13 g/mol
Exact Mass592.27
IUPAC NameN-[(2S)-1-amino-3-[3-[2-(dimethylamino)pyrimidin-5-yl]phenyl]-1-oxopropan-2-yl]-4-(aminomethyl)-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)cyclohexane-1-carboxamide;hydrochloride
SMILESCN(C)c1ncc(-c2cccc(C[C@@H](C(N)=O)N(C(=O)C3CCC(CN)CC3)c3ccc4[nH]c(=O)[nH]c4c3)c2)cn1.Cl
InChIInChI=1S/C30H36N8O3.ClH/c1-37(2)29-33-16-22(17-34-29)21-5-3-4-19(12-21)13-26(27(32)39)38(28(40)20-8-6-18(15-31)7-9-20)23-10-11-24-25(14-23)36-30(41)35-24;/h3-5,10-12,14,16-18,20,26H,6-9,13,15,31H2,1-2H3,(H2,32,39)(H2,35,36,41);1H/t18?,20?,26-;/m0./s1
InChIKeyIWXOXIQJILXTLD-SKZWGAJTSA-N
XLogP3.00
TPSA167.09 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500593.13
LogP ≤ 53.00
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-amino-3-[3-[2-(dimethylamino)pyrimidin-5-yl]phenyl]-1-oxopropan-2-yl]-4-(aminomethyl)-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)cyclohexane-1-carboxamide;hydrochloride?
The IUPAC name of N-[(2S)-1-amino-3-[3-[2-(dimethylamino)pyrimidin-5-yl]phenyl]-1-oxopropan-2-yl]-4-(aminomethyl)-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)cyclohexane-1-carboxamide;hydrochloride (CID 122484324) is N-[(2S)-1-amino-3-[3-[2-(dimethylamino)pyrimidin-5-yl]phenyl]-1-oxopropan-2-yl]-4-(aminomethyl)-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)cyclohexane-1-carboxamide;hydrochloride.
What is the SMILES notation for N-[(2S)-1-amino-3-[3-[2-(dimethylamino)pyrimidin-5-yl]phenyl]-1-oxopropan-2-yl]-4-(aminomethyl)-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)cyclohexane-1-carboxamide;hydrochloride?
The canonical SMILES for N-[(2S)-1-amino-3-[3-[2-(dimethylamino)pyrimidin-5-yl]phenyl]-1-oxopropan-2-yl]-4-(aminomethyl)-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)cyclohexane-1-carboxamide;hydrochloride is CN(C)c1ncc(-c2cccc(C[C@@H](C(N)=O)N(C(=O)C3CCC(CN)CC3)c3ccc4[nH]c(=O)[nH]c4c3)c2)cn1.Cl.
What is the InChIKey of N-[(2S)-1-amino-3-[3-[2-(dimethylamino)pyrimidin-5-yl]phenyl]-1-oxopropan-2-yl]-4-(aminomethyl)-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)cyclohexane-1-carboxamide;hydrochloride?
The InChIKey is IWXOXIQJILXTLD-SKZWGAJTSA-N. The full InChI is InChI=1S/C30H36N8O3.ClH/c1-37(2)29-33-16-22(17-34-29)21-5-3-4-19(12-21)13-26(27(32)39)38(28(40)20-8-6-18(15-31)7-9-20)23-10-11-24-25(14-23)36-30(41)35-24;/h3-5,10-12,14,16-18,20,26H,6-9,13,15,31H2,1-2H3,(H2,32,39)(H2,35,36,41);1H/t18?,20?,26-;/m0./s1.
What are the key properties of N-[(2S)-1-amino-3-[3-[2-(dimethylamino)pyrimidin-5-yl]phenyl]-1-oxopropan-2-yl]-4-(aminomethyl)-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)cyclohexane-1-carboxamide;hydrochloride?
N-[(2S)-1-amino-3-[3-[2-(dimethylamino)pyrimidin-5-yl]phenyl]-1-oxopropan-2-yl]-4-(aminomethyl)-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)cyclohexane-1-carboxamide;hydrochloride has a molecular weight of 593.13 g/mol, XLogP of 3.00, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-amino-3-[3-[2-(dimethylamino)pyrimidin-5-yl]phenyl]-1-oxopropan-2-yl]-4-(aminomethyl)-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)cyclohexane-1-carboxamide;hydrochloride is sourced from PubChem (CID 122484324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).