tert-butyl N-[(2R)-1-[(2S)-2-[(6-amino-2,4-dimethyl-3-pyridinyl)methylcarbamoyl]pyrrolidin-1-yl]-3,3-dicyclohexyl-1-oxopropan-2-yl]carbamate

C33H53N5O4 — CID 11801417

IUPACtert-butyl N-[(2R)-1-[(2S)-2-[(6-amino-2,4-dimethyl-3-pyridinyl)methylcarbamoyl]pyrrolidin-1-yl]-3,3-dicyclohexyl-1-oxopropan-2-yl]carbamate
SMILESCc1cc(N)nc(C)c1CNC(=O)[C@@H]1CCCN1C(=O)[C@H](NC(=O)OC(C)(C)C)C(C1CCCCC1)C1CCCCC1
InChIInChI=1S/C33H53N5O4/c1-21-19-27(34)36-22(2)25(21)20-35-30(39)26-17-12-18-38(26)31(40)29(37-32(41)42-33(3,4)5)28(23-13-8-6-9-14-23)24-15-10-7-11-16-24/h19,23-24,26,28-29H,6-18,20H2,1-5H3,(H2,34,36)(H,35,39)(H,37,41)/t26-,29+/m0/s1
InChIKeyCVJJKAXDDGZLEP-LITSAYRRSA-N
MW583.82 g/mol
LogP5.56
Rot. Bonds8

About tert-butyl N-[(2R)-1-[(2S)-2-[(6-amino-2,4-dimethyl-3-pyridinyl)methylcarbamoyl]pyrrolidin-1-yl]-3,3-dicyclohexyl-1-oxopropan-2-yl]carbamate

tert-butyl N-[(2R)-1-[(2S)-2-[(6-amino-2,4-dimethyl-3-pyridinyl)methylcarbamoyl]pyrrolidin-1-yl]-3,3-dicyclohexyl-1-oxopropan-2-yl]carbamate (PubChem CID 11801417) has the molecular formula C33H53N5O4 and a molecular weight of 583.82 g/mol. Its IUPAC name is tert-butyl N-[(2R)-1-[(2S)-2-[(6-amino-2,4-dimethyl-3-pyridinyl)methylcarbamoyl]pyrrolidin-1-yl]-3,3-dicyclohexyl-1-oxopropan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2R)-1-[(2S)-2-[(6-amino-2,4-dimethyl-3-pyridinyl)methylcarbamoyl]pyrrolidin-1-yl]-3,3-dicyclohexyl-1-oxopropan-2-yl]carbamate
PubChem CID11801417
Molecular FormulaC33H53N5O4
Molecular Weight583.82 g/mol
Exact Mass583.41
IUPAC Nametert-butyl N-[(2R)-1-[(2S)-2-[(6-amino-2,4-dimethyl-3-pyridinyl)methylcarbamoyl]pyrrolidin-1-yl]-3,3-dicyclohexyl-1-oxopropan-2-yl]carbamate
SMILESCc1cc(N)nc(C)c1CNC(=O)[C@@H]1CCCN1C(=O)[C@H](NC(=O)OC(C)(C)C)C(C1CCCCC1)C1CCCCC1
InChIInChI=1S/C33H53N5O4/c1-21-19-27(34)36-22(2)25(21)20-35-30(39)26-17-12-18-38(26)31(40)29(37-32(41)42-33(3,4)5)28(23-13-8-6-9-14-23)24-15-10-7-11-16-24/h19,23-24,26,28-29H,6-18,20H2,1-5H3,(H2,34,36)(H,35,39)(H,37,41)/t26-,29+/m0/s1
InChIKeyCVJJKAXDDGZLEP-LITSAYRRSA-N
XLogP5.56
TPSA126.65 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.82
LogP ≤ 55.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze tert-butyl N-[(2R)-1-[(2S)-2-[(6-amino-2,4-dimethyl-3-pyridinyl)methylcarbamoyl]pyrrolidin-1-yl]-3,3-dicyclohexyl-1-oxopropan-2-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2R)-1-[(2S)-2-[(6-amino-2,4-dimethyl-3-pyridinyl)methylcarbamoyl]pyrrolidin-1-yl]-3,3-dicyclohexyl-1-oxopropan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2R)-1-[(2S)-2-[(6-amino-2,4-dimethyl-3-pyridinyl)methylcarbamoyl]pyrrolidin-1-yl]-3,3-dicyclohexyl-1-oxopropan-2-yl]carbamate (CID 11801417) is tert-butyl N-[(2R)-1-[(2S)-2-[(6-amino-2,4-dimethyl-3-pyridinyl)methylcarbamoyl]pyrrolidin-1-yl]-3,3-dicyclohexyl-1-oxopropan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2R)-1-[(2S)-2-[(6-amino-2,4-dimethyl-3-pyridinyl)methylcarbamoyl]pyrrolidin-1-yl]-3,3-dicyclohexyl-1-oxopropan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2R)-1-[(2S)-2-[(6-amino-2,4-dimethyl-3-pyridinyl)methylcarbamoyl]pyrrolidin-1-yl]-3,3-dicyclohexyl-1-oxopropan-2-yl]carbamate is Cc1cc(N)nc(C)c1CNC(=O)[C@@H]1CCCN1C(=O)[C@H](NC(=O)OC(C)(C)C)C(C1CCCCC1)C1CCCCC1.
What is the InChIKey of tert-butyl N-[(2R)-1-[(2S)-2-[(6-amino-2,4-dimethyl-3-pyridinyl)methylcarbamoyl]pyrrolidin-1-yl]-3,3-dicyclohexyl-1-oxopropan-2-yl]carbamate?
The InChIKey is CVJJKAXDDGZLEP-LITSAYRRSA-N. The full InChI is InChI=1S/C33H53N5O4/c1-21-19-27(34)36-22(2)25(21)20-35-30(39)26-17-12-18-38(26)31(40)29(37-32(41)42-33(3,4)5)28(23-13-8-6-9-14-23)24-15-10-7-11-16-24/h19,23-24,26,28-29H,6-18,20H2,1-5H3,(H2,34,36)(H,35,39)(H,37,41)/t26-,29+/m0/s1.
What are the key properties of tert-butyl N-[(2R)-1-[(2S)-2-[(6-amino-2,4-dimethyl-3-pyridinyl)methylcarbamoyl]pyrrolidin-1-yl]-3,3-dicyclohexyl-1-oxopropan-2-yl]carbamate?
tert-butyl N-[(2R)-1-[(2S)-2-[(6-amino-2,4-dimethyl-3-pyridinyl)methylcarbamoyl]pyrrolidin-1-yl]-3,3-dicyclohexyl-1-oxopropan-2-yl]carbamate has a molecular weight of 583.82 g/mol, XLogP of 5.56, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2R)-1-[(2S)-2-[(6-amino-2,4-dimethyl-3-pyridinyl)methylcarbamoyl]pyrrolidin-1-yl]-3,3-dicyclohexyl-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 11801417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).