tert-butyl (2S)-2-[4-[3-(1H-benzimidazol-2-yl)-4-chlorophenyl]-1,4-diazepane-1-carbonyl]azetidine-1-carboxylate

C27H32ClN5O3 — CID 59568356

IUPACtert-butyl (2S)-2-[4-[3-(1H-benzimidazol-2-yl)-4-chlorophenyl]-1,4-diazepane-1-carbonyl]azetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@H]1C(=O)N1CCCN(c2ccc(Cl)c(-c3nc4ccccc4[nH]3)c2)CC1
InChIInChI=1S/C27H32ClN5O3/c1-27(2,3)36-26(35)33-14-11-23(33)25(34)32-13-6-12-31(15-16-32)18-9-10-20(28)19(17-18)24-29-21-7-4-5-8-22(21)30-24/h4-5,7-10,17,23H,6,11-16H2,1-3H3,(H,29,30)/t23-/m0/s1
InChIKeyKZUULGVLNXOXRY-QHCPKHFHSA-N
MW510.04 g/mol
LogP4.93
Rot. Bonds3

About tert-butyl (2S)-2-[4-[3-(1H-benzimidazol-2-yl)-4-chlorophenyl]-1,4-diazepane-1-carbonyl]azetidine-1-carboxylate

tert-butyl (2S)-2-[4-[3-(1H-benzimidazol-2-yl)-4-chlorophenyl]-1,4-diazepane-1-carbonyl]azetidine-1-carboxylate (PubChem CID 59568356) has the molecular formula C27H32ClN5O3 and a molecular weight of 510.04 g/mol. Its IUPAC name is tert-butyl (2S)-2-[4-[3-(1H-benzimidazol-2-yl)-4-chlorophenyl]-1,4-diazepane-1-carbonyl]azetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[4-[3-(1H-benzimidazol-2-yl)-4-chlorophenyl]-1,4-diazepane-1-carbonyl]azetidine-1-carboxylate
PubChem CID59568356
Molecular FormulaC27H32ClN5O3
Molecular Weight510.04 g/mol
Exact Mass509.22
IUPAC Nametert-butyl (2S)-2-[4-[3-(1H-benzimidazol-2-yl)-4-chlorophenyl]-1,4-diazepane-1-carbonyl]azetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@H]1C(=O)N1CCCN(c2ccc(Cl)c(-c3nc4ccccc4[nH]3)c2)CC1
InChIInChI=1S/C27H32ClN5O3/c1-27(2,3)36-26(35)33-14-11-23(33)25(34)32-13-6-12-31(15-16-32)18-9-10-20(28)19(17-18)24-29-21-7-4-5-8-22(21)30-24/h4-5,7-10,17,23H,6,11-16H2,1-3H3,(H,29,30)/t23-/m0/s1
InChIKeyKZUULGVLNXOXRY-QHCPKHFHSA-N
XLogP4.93
TPSA81.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.04
LogP ≤ 54.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[4-[3-(1H-benzimidazol-2-yl)-4-chlorophenyl]-1,4-diazepane-1-carbonyl]azetidine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-2-[4-[3-(1H-benzimidazol-2-yl)-4-chlorophenyl]-1,4-diazepane-1-carbonyl]azetidine-1-carboxylate (CID 59568356) is tert-butyl (2S)-2-[4-[3-(1H-benzimidazol-2-yl)-4-chlorophenyl]-1,4-diazepane-1-carbonyl]azetidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-[4-[3-(1H-benzimidazol-2-yl)-4-chlorophenyl]-1,4-diazepane-1-carbonyl]azetidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-[4-[3-(1H-benzimidazol-2-yl)-4-chlorophenyl]-1,4-diazepane-1-carbonyl]azetidine-1-carboxylate is CC(C)(C)OC(=O)N1CC[C@H]1C(=O)N1CCCN(c2ccc(Cl)c(-c3nc4ccccc4[nH]3)c2)CC1.
What is the InChIKey of tert-butyl (2S)-2-[4-[3-(1H-benzimidazol-2-yl)-4-chlorophenyl]-1,4-diazepane-1-carbonyl]azetidine-1-carboxylate?
The InChIKey is KZUULGVLNXOXRY-QHCPKHFHSA-N. The full InChI is InChI=1S/C27H32ClN5O3/c1-27(2,3)36-26(35)33-14-11-23(33)25(34)32-13-6-12-31(15-16-32)18-9-10-20(28)19(17-18)24-29-21-7-4-5-8-22(21)30-24/h4-5,7-10,17,23H,6,11-16H2,1-3H3,(H,29,30)/t23-/m0/s1.
What are the key properties of tert-butyl (2S)-2-[4-[3-(1H-benzimidazol-2-yl)-4-chlorophenyl]-1,4-diazepane-1-carbonyl]azetidine-1-carboxylate?
tert-butyl (2S)-2-[4-[3-(1H-benzimidazol-2-yl)-4-chlorophenyl]-1,4-diazepane-1-carbonyl]azetidine-1-carboxylate has a molecular weight of 510.04 g/mol, XLogP of 4.93, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[4-[3-(1H-benzimidazol-2-yl)-4-chlorophenyl]-1,4-diazepane-1-carbonyl]azetidine-1-carboxylate is sourced from PubChem (CID 59568356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).