[4-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]phenyl]methyl 2-(4-carbamoyl-1H-benzimidazol-2-yl)-2-methylpyrrolidine-1-carboxylate

C29H36N6O6 — CID 171349589

IUPAC[4-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]phenyl]methyl 2-(4-carbamoyl-1H-benzimidazol-2-yl)-2-methylpyrrolidine-1-carboxylate
SMILESC[C@H](NC(=O)OC(C)(C)C)C(=O)Nc1ccc(COC(=O)N2CCCC2(C)c2nc3c(C(N)=O)cccc3[nH]2)cc1
InChIInChI=1S/C29H36N6O6/c1-17(31-26(38)41-28(2,3)4)24(37)32-19-12-10-18(11-13-19)16-40-27(39)35-15-7-14-29(35,5)25-33-21-9-6-8-20(23(30)36)22(21)34-25/h6,8-13,17H,7,14-16H2,1-5H3,(H2,30,36)(H,31,38)(H,32,37)(H,33,34)/t17-,29?/m0/s1
InChIKeyTWWJKZFOPSWCTB-PLKGVSPESA-N
MW564.64 g/mol
LogP4.16
Rot. Bonds7

About [4-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]phenyl]methyl 2-(4-carbamoyl-1H-benzimidazol-2-yl)-2-methylpyrrolidine-1-carboxylate

[4-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]phenyl]methyl 2-(4-carbamoyl-1H-benzimidazol-2-yl)-2-methylpyrrolidine-1-carboxylate (PubChem CID 171349589) has the molecular formula C29H36N6O6 and a molecular weight of 564.64 g/mol. Its IUPAC name is [4-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]phenyl]methyl 2-(4-carbamoyl-1H-benzimidazol-2-yl)-2-methylpyrrolidine-1-carboxylate.

Molecular Properties

Compound Name[4-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]phenyl]methyl 2-(4-carbamoyl-1H-benzimidazol-2-yl)-2-methylpyrrolidine-1-carboxylate
PubChem CID171349589
Molecular FormulaC29H36N6O6
Molecular Weight564.64 g/mol
Exact Mass564.27
IUPAC Name[4-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]phenyl]methyl 2-(4-carbamoyl-1H-benzimidazol-2-yl)-2-methylpyrrolidine-1-carboxylate
SMILESC[C@H](NC(=O)OC(C)(C)C)C(=O)Nc1ccc(COC(=O)N2CCCC2(C)c2nc3c(C(N)=O)cccc3[nH]2)cc1
InChIInChI=1S/C29H36N6O6/c1-17(31-26(38)41-28(2,3)4)24(37)32-19-12-10-18(11-13-19)16-40-27(39)35-15-7-14-29(35,5)25-33-21-9-6-8-20(23(30)36)22(21)34-25/h6,8-13,17H,7,14-16H2,1-5H3,(H2,30,36)(H,31,38)(H,32,37)(H,33,34)/t17-,29?/m0/s1
InChIKeyTWWJKZFOPSWCTB-PLKGVSPESA-N
XLogP4.16
TPSA168.74 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500564.64
LogP ≤ 54.16
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [4-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]phenyl]methyl 2-(4-carbamoyl-1H-benzimidazol-2-yl)-2-methylpyrrolidine-1-carboxylate?
The IUPAC name of [4-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]phenyl]methyl 2-(4-carbamoyl-1H-benzimidazol-2-yl)-2-methylpyrrolidine-1-carboxylate (CID 171349589) is [4-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]phenyl]methyl 2-(4-carbamoyl-1H-benzimidazol-2-yl)-2-methylpyrrolidine-1-carboxylate.
What is the SMILES notation for [4-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]phenyl]methyl 2-(4-carbamoyl-1H-benzimidazol-2-yl)-2-methylpyrrolidine-1-carboxylate?
The canonical SMILES for [4-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]phenyl]methyl 2-(4-carbamoyl-1H-benzimidazol-2-yl)-2-methylpyrrolidine-1-carboxylate is C[C@H](NC(=O)OC(C)(C)C)C(=O)Nc1ccc(COC(=O)N2CCCC2(C)c2nc3c(C(N)=O)cccc3[nH]2)cc1.
What is the InChIKey of [4-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]phenyl]methyl 2-(4-carbamoyl-1H-benzimidazol-2-yl)-2-methylpyrrolidine-1-carboxylate?
The InChIKey is TWWJKZFOPSWCTB-PLKGVSPESA-N. The full InChI is InChI=1S/C29H36N6O6/c1-17(31-26(38)41-28(2,3)4)24(37)32-19-12-10-18(11-13-19)16-40-27(39)35-15-7-14-29(35,5)25-33-21-9-6-8-20(23(30)36)22(21)34-25/h6,8-13,17H,7,14-16H2,1-5H3,(H2,30,36)(H,31,38)(H,32,37)(H,33,34)/t17-,29?/m0/s1.
What are the key properties of [4-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]phenyl]methyl 2-(4-carbamoyl-1H-benzimidazol-2-yl)-2-methylpyrrolidine-1-carboxylate?
[4-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]phenyl]methyl 2-(4-carbamoyl-1H-benzimidazol-2-yl)-2-methylpyrrolidine-1-carboxylate has a molecular weight of 564.64 g/mol, XLogP of 4.16, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]phenyl]methyl 2-(4-carbamoyl-1H-benzimidazol-2-yl)-2-methylpyrrolidine-1-carboxylate is sourced from PubChem (CID 171349589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).