[(5S,7R)-3-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]-1-adamantyl] N,N-di(propan-2-yl)carbamate

C24H38N4O3 — CID 11015514

IUPAC[(5S,7R)-3-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]-1-adamantyl] N,N-di(propan-2-yl)carbamate
SMILESCC(C)N(C(=O)OC12C[C@@H]3C[C@@H](CC(NCC(=O)N4CCC[C@H]4C#N)(C3)C1)C2)C(C)C
InChIInChI=1S/C24H38N4O3/c1-16(2)28(17(3)4)22(30)31-24-11-18-8-19(12-24)10-23(9-18,15-24)26-14-21(29)27-7-5-6-20(27)13-25/h16-20,26H,5-12,14-15H2,1-4H3/t18-,19+,20-,23?,24?/m0/s1
InChIKeyATCOLKSQFUSUMA-CAEZZUPXSA-N
MW430.59 g/mol
LogP3.44
Rot. Bonds6

About [(5S,7R)-3-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]-1-adamantyl] N,N-di(propan-2-yl)carbamate

[(5S,7R)-3-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]-1-adamantyl] N,N-di(propan-2-yl)carbamate (PubChem CID 11015514) has the molecular formula C24H38N4O3 and a molecular weight of 430.59 g/mol. Its IUPAC name is [(5S,7R)-3-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]-1-adamantyl] N,N-di(propan-2-yl)carbamate.

Molecular Properties

Compound Name[(5S,7R)-3-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]-1-adamantyl] N,N-di(propan-2-yl)carbamate
PubChem CID11015514
Molecular FormulaC24H38N4O3
Molecular Weight430.59 g/mol
Exact Mass430.29
IUPAC Name[(5S,7R)-3-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]-1-adamantyl] N,N-di(propan-2-yl)carbamate
SMILESCC(C)N(C(=O)OC12C[C@@H]3C[C@@H](CC(NCC(=O)N4CCC[C@H]4C#N)(C3)C1)C2)C(C)C
InChIInChI=1S/C24H38N4O3/c1-16(2)28(17(3)4)22(30)31-24-11-18-8-19(12-24)10-23(9-18,15-24)26-14-21(29)27-7-5-6-20(27)13-25/h16-20,26H,5-12,14-15H2,1-4H3/t18-,19+,20-,23?,24?/m0/s1
InChIKeyATCOLKSQFUSUMA-CAEZZUPXSA-N
XLogP3.44
TPSA85.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.59
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [(5S,7R)-3-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]-1-adamantyl] N,N-di(propan-2-yl)carbamate?
The IUPAC name of [(5S,7R)-3-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]-1-adamantyl] N,N-di(propan-2-yl)carbamate (CID 11015514) is [(5S,7R)-3-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]-1-adamantyl] N,N-di(propan-2-yl)carbamate.
What is the SMILES notation for [(5S,7R)-3-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]-1-adamantyl] N,N-di(propan-2-yl)carbamate?
The canonical SMILES for [(5S,7R)-3-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]-1-adamantyl] N,N-di(propan-2-yl)carbamate is CC(C)N(C(=O)OC12C[C@@H]3C[C@@H](CC(NCC(=O)N4CCC[C@H]4C#N)(C3)C1)C2)C(C)C.
What is the InChIKey of [(5S,7R)-3-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]-1-adamantyl] N,N-di(propan-2-yl)carbamate?
The InChIKey is ATCOLKSQFUSUMA-CAEZZUPXSA-N. The full InChI is InChI=1S/C24H38N4O3/c1-16(2)28(17(3)4)22(30)31-24-11-18-8-19(12-24)10-23(9-18,15-24)26-14-21(29)27-7-5-6-20(27)13-25/h16-20,26H,5-12,14-15H2,1-4H3/t18-,19+,20-,23?,24?/m0/s1.
What are the key properties of [(5S,7R)-3-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]-1-adamantyl] N,N-di(propan-2-yl)carbamate?
[(5S,7R)-3-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]-1-adamantyl] N,N-di(propan-2-yl)carbamate has a molecular weight of 430.59 g/mol, XLogP of 3.44, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(5S,7R)-3-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]-1-adamantyl] N,N-di(propan-2-yl)carbamate is sourced from PubChem (CID 11015514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).