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

C32H56N4O4 — CID 10602962

IUPACtert-butyl N-[(2R)-1-[(2S)-2-[(4-aminocyclohexyl)methylcarbamoyl]pyrrolidin-1-yl]-3,3-dicyclohexyl-1-oxopropan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H](C(=O)N1CCC[C@H]1C(=O)NCC1CCC(N)CC1)C(C1CCCCC1)C1CCCCC1
InChIInChI=1S/C32H56N4O4/c1-32(2,3)40-31(39)35-28(27(23-11-6-4-7-12-23)24-13-8-5-9-14-24)30(38)36-20-10-15-26(36)29(37)34-21-22-16-18-25(33)19-17-22/h22-28H,4-21,33H2,1-3H3,(H,34,37)(H,35,39)/t22?,25?,26-,28+/m0/s1
InChIKeyCBEXERXCNKPYLG-OGBQDBMZSA-N
MW560.82 g/mol
LogP5.28
Rot. Bonds8

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

tert-butyl N-[(2R)-1-[(2S)-2-[(4-aminocyclohexyl)methylcarbamoyl]pyrrolidin-1-yl]-3,3-dicyclohexyl-1-oxopropan-2-yl]carbamate (PubChem CID 10602962) has the molecular formula C32H56N4O4 and a molecular weight of 560.82 g/mol. Its IUPAC name is tert-butyl N-[(2R)-1-[(2S)-2-[(4-aminocyclohexyl)methylcarbamoyl]pyrrolidin-1-yl]-3,3-dicyclohexyl-1-oxopropan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2R)-1-[(2S)-2-[(4-aminocyclohexyl)methylcarbamoyl]pyrrolidin-1-yl]-3,3-dicyclohexyl-1-oxopropan-2-yl]carbamate
PubChem CID10602962
Molecular FormulaC32H56N4O4
Molecular Weight560.82 g/mol
Exact Mass560.43
IUPAC Nametert-butyl N-[(2R)-1-[(2S)-2-[(4-aminocyclohexyl)methylcarbamoyl]pyrrolidin-1-yl]-3,3-dicyclohexyl-1-oxopropan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H](C(=O)N1CCC[C@H]1C(=O)NCC1CCC(N)CC1)C(C1CCCCC1)C1CCCCC1
InChIInChI=1S/C32H56N4O4/c1-32(2,3)40-31(39)35-28(27(23-11-6-4-7-12-23)24-13-8-5-9-14-24)30(38)36-20-10-15-26(36)29(37)34-21-22-16-18-25(33)19-17-22/h22-28H,4-21,33H2,1-3H3,(H,34,37)(H,35,39)/t22?,25?,26-,28+/m0/s1
InChIKeyCBEXERXCNKPYLG-OGBQDBMZSA-N
XLogP5.28
TPSA113.76 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.82
LogP ≤ 55.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze tert-butyl N-[(2R)-1-[(2S)-2-[(4-aminocyclohexyl)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-[(4-aminocyclohexyl)methylcarbamoyl]pyrrolidin-1-yl]-3,3-dicyclohexyl-1-oxopropan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2R)-1-[(2S)-2-[(4-aminocyclohexyl)methylcarbamoyl]pyrrolidin-1-yl]-3,3-dicyclohexyl-1-oxopropan-2-yl]carbamate (CID 10602962) is tert-butyl N-[(2R)-1-[(2S)-2-[(4-aminocyclohexyl)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-[(4-aminocyclohexyl)methylcarbamoyl]pyrrolidin-1-yl]-3,3-dicyclohexyl-1-oxopropan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2R)-1-[(2S)-2-[(4-aminocyclohexyl)methylcarbamoyl]pyrrolidin-1-yl]-3,3-dicyclohexyl-1-oxopropan-2-yl]carbamate is CC(C)(C)OC(=O)N[C@@H](C(=O)N1CCC[C@H]1C(=O)NCC1CCC(N)CC1)C(C1CCCCC1)C1CCCCC1.
What is the InChIKey of tert-butyl N-[(2R)-1-[(2S)-2-[(4-aminocyclohexyl)methylcarbamoyl]pyrrolidin-1-yl]-3,3-dicyclohexyl-1-oxopropan-2-yl]carbamate?
The InChIKey is CBEXERXCNKPYLG-OGBQDBMZSA-N. The full InChI is InChI=1S/C32H56N4O4/c1-32(2,3)40-31(39)35-28(27(23-11-6-4-7-12-23)24-13-8-5-9-14-24)30(38)36-20-10-15-26(36)29(37)34-21-22-16-18-25(33)19-17-22/h22-28H,4-21,33H2,1-3H3,(H,34,37)(H,35,39)/t22?,25?,26-,28+/m0/s1.
What are the key properties of tert-butyl N-[(2R)-1-[(2S)-2-[(4-aminocyclohexyl)methylcarbamoyl]pyrrolidin-1-yl]-3,3-dicyclohexyl-1-oxopropan-2-yl]carbamate?
tert-butyl N-[(2R)-1-[(2S)-2-[(4-aminocyclohexyl)methylcarbamoyl]pyrrolidin-1-yl]-3,3-dicyclohexyl-1-oxopropan-2-yl]carbamate has a molecular weight of 560.82 g/mol, XLogP of 5.28, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2R)-1-[(2S)-2-[(4-aminocyclohexyl)methylcarbamoyl]pyrrolidin-1-yl]-3,3-dicyclohexyl-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 10602962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).