tert-butyl N-[(2R)-4-[(3R)-3-(1-butylbenzimidazol-2-yl)piperidin-1-yl]-1-[4-[4-(hydroxymethyl)piperidin-1-yl]phenyl]-4-oxobutan-2-yl]carbamate

C37H53N5O4 — CID 66791776

IUPACtert-butyl N-[(2R)-4-[(3R)-3-(1-butylbenzimidazol-2-yl)piperidin-1-yl]-1-[4-[4-(hydroxymethyl)piperidin-1-yl]phenyl]-4-oxobutan-2-yl]carbamate
SMILESCCCCn1c([C@@H]2CCCN(C(=O)C[C@@H](Cc3ccc(N4CCC(CO)CC4)cc3)NC(=O)OC(C)(C)C)C2)nc2ccccc21
InChIInChI=1S/C37H53N5O4/c1-5-6-20-42-33-12-8-7-11-32(33)39-35(42)29-10-9-19-41(25-29)34(44)24-30(38-36(45)46-37(2,3)4)23-27-13-15-31(16-14-27)40-21-17-28(26-43)18-22-40/h7-8,11-16,28-30,43H,5-6,9-10,17-26H2,1-4H3,(H,38,45)/t29-,30-/m1/s1
InChIKeyAMASBNMETRODNF-LOYHVIPDSA-N
MW631.86 g/mol
LogP6.28
Rot. Bonds11

About tert-butyl N-[(2R)-4-[(3R)-3-(1-butylbenzimidazol-2-yl)piperidin-1-yl]-1-[4-[4-(hydroxymethyl)piperidin-1-yl]phenyl]-4-oxobutan-2-yl]carbamate

tert-butyl N-[(2R)-4-[(3R)-3-(1-butylbenzimidazol-2-yl)piperidin-1-yl]-1-[4-[4-(hydroxymethyl)piperidin-1-yl]phenyl]-4-oxobutan-2-yl]carbamate (PubChem CID 66791776) has the molecular formula C37H53N5O4 and a molecular weight of 631.86 g/mol. Its IUPAC name is tert-butyl N-[(2R)-4-[(3R)-3-(1-butylbenzimidazol-2-yl)piperidin-1-yl]-1-[4-[4-(hydroxymethyl)piperidin-1-yl]phenyl]-4-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2R)-4-[(3R)-3-(1-butylbenzimidazol-2-yl)piperidin-1-yl]-1-[4-[4-(hydroxymethyl)piperidin-1-yl]phenyl]-4-oxobutan-2-yl]carbamate
PubChem CID66791776
Molecular FormulaC37H53N5O4
Molecular Weight631.86 g/mol
Exact Mass631.41
IUPAC Nametert-butyl N-[(2R)-4-[(3R)-3-(1-butylbenzimidazol-2-yl)piperidin-1-yl]-1-[4-[4-(hydroxymethyl)piperidin-1-yl]phenyl]-4-oxobutan-2-yl]carbamate
SMILESCCCCn1c([C@@H]2CCCN(C(=O)C[C@@H](Cc3ccc(N4CCC(CO)CC4)cc3)NC(=O)OC(C)(C)C)C2)nc2ccccc21
InChIInChI=1S/C37H53N5O4/c1-5-6-20-42-33-12-8-7-11-32(33)39-35(42)29-10-9-19-41(25-29)34(44)24-30(38-36(45)46-37(2,3)4)23-27-13-15-31(16-14-27)40-21-17-28(26-43)18-22-40/h7-8,11-16,28-30,43H,5-6,9-10,17-26H2,1-4H3,(H,38,45)/t29-,30-/m1/s1
InChIKeyAMASBNMETRODNF-LOYHVIPDSA-N
XLogP6.28
TPSA99.93 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500631.86
LogP ≤ 56.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2R)-4-[(3R)-3-(1-butylbenzimidazol-2-yl)piperidin-1-yl]-1-[4-[4-(hydroxymethyl)piperidin-1-yl]phenyl]-4-oxobutan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2R)-4-[(3R)-3-(1-butylbenzimidazol-2-yl)piperidin-1-yl]-1-[4-[4-(hydroxymethyl)piperidin-1-yl]phenyl]-4-oxobutan-2-yl]carbamate (CID 66791776) is tert-butyl N-[(2R)-4-[(3R)-3-(1-butylbenzimidazol-2-yl)piperidin-1-yl]-1-[4-[4-(hydroxymethyl)piperidin-1-yl]phenyl]-4-oxobutan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2R)-4-[(3R)-3-(1-butylbenzimidazol-2-yl)piperidin-1-yl]-1-[4-[4-(hydroxymethyl)piperidin-1-yl]phenyl]-4-oxobutan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2R)-4-[(3R)-3-(1-butylbenzimidazol-2-yl)piperidin-1-yl]-1-[4-[4-(hydroxymethyl)piperidin-1-yl]phenyl]-4-oxobutan-2-yl]carbamate is CCCCn1c([C@@H]2CCCN(C(=O)C[C@@H](Cc3ccc(N4CCC(CO)CC4)cc3)NC(=O)OC(C)(C)C)C2)nc2ccccc21.
What is the InChIKey of tert-butyl N-[(2R)-4-[(3R)-3-(1-butylbenzimidazol-2-yl)piperidin-1-yl]-1-[4-[4-(hydroxymethyl)piperidin-1-yl]phenyl]-4-oxobutan-2-yl]carbamate?
The InChIKey is AMASBNMETRODNF-LOYHVIPDSA-N. The full InChI is InChI=1S/C37H53N5O4/c1-5-6-20-42-33-12-8-7-11-32(33)39-35(42)29-10-9-19-41(25-29)34(44)24-30(38-36(45)46-37(2,3)4)23-27-13-15-31(16-14-27)40-21-17-28(26-43)18-22-40/h7-8,11-16,28-30,43H,5-6,9-10,17-26H2,1-4H3,(H,38,45)/t29-,30-/m1/s1.
What are the key properties of tert-butyl N-[(2R)-4-[(3R)-3-(1-butylbenzimidazol-2-yl)piperidin-1-yl]-1-[4-[4-(hydroxymethyl)piperidin-1-yl]phenyl]-4-oxobutan-2-yl]carbamate?
tert-butyl N-[(2R)-4-[(3R)-3-(1-butylbenzimidazol-2-yl)piperidin-1-yl]-1-[4-[4-(hydroxymethyl)piperidin-1-yl]phenyl]-4-oxobutan-2-yl]carbamate has a molecular weight of 631.86 g/mol, XLogP of 6.28, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2R)-4-[(3R)-3-(1-butylbenzimidazol-2-yl)piperidin-1-yl]-1-[4-[4-(hydroxymethyl)piperidin-1-yl]phenyl]-4-oxobutan-2-yl]carbamate is sourced from PubChem (CID 66791776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).