N-[3-[[2-[(2S)-2-aminopyrrolidin-1-yl]-2-oxoethyl]amino]-1-adamantyl]ethanesulfonamide

C18H32N4O3S — CID 70829805

IUPACN-[3-[[2-[(2S)-2-aminopyrrolidin-1-yl]-2-oxoethyl]amino]-1-adamantyl]ethanesulfonamide
SMILESCCS(=O)(=O)NC12CC3CC(CC(NCC(=O)N4CCC[C@H]4N)(C3)C1)C2
InChIInChI=1S/C18H32N4O3S/c1-2-26(24,25)21-18-9-13-6-14(10-18)8-17(7-13,12-18)20-11-16(23)22-5-3-4-15(22)19/h13-15,20-21H,2-12,19H2,1H3/t13?,14?,15-,17?,18?/m0/s1
InChIKeyVGSDGQOQKJYPFI-FMVYEHJMSA-N
MW384.55 g/mol
LogP0.51
Rot. Bonds6

About N-[3-[[2-[(2S)-2-aminopyrrolidin-1-yl]-2-oxoethyl]amino]-1-adamantyl]ethanesulfonamide

N-[3-[[2-[(2S)-2-aminopyrrolidin-1-yl]-2-oxoethyl]amino]-1-adamantyl]ethanesulfonamide (PubChem CID 70829805) has the molecular formula C18H32N4O3S and a molecular weight of 384.55 g/mol. Its IUPAC name is N-[3-[[2-[(2S)-2-aminopyrrolidin-1-yl]-2-oxoethyl]amino]-1-adamantyl]ethanesulfonamide.

Molecular Properties

Compound NameN-[3-[[2-[(2S)-2-aminopyrrolidin-1-yl]-2-oxoethyl]amino]-1-adamantyl]ethanesulfonamide
PubChem CID70829805
Molecular FormulaC18H32N4O3S
Molecular Weight384.55 g/mol
Exact Mass384.22
IUPAC NameN-[3-[[2-[(2S)-2-aminopyrrolidin-1-yl]-2-oxoethyl]amino]-1-adamantyl]ethanesulfonamide
SMILESCCS(=O)(=O)NC12CC3CC(CC(NCC(=O)N4CCC[C@H]4N)(C3)C1)C2
InChIInChI=1S/C18H32N4O3S/c1-2-26(24,25)21-18-9-13-6-14(10-18)8-17(7-13,12-18)20-11-16(23)22-5-3-4-15(22)19/h13-15,20-21H,2-12,19H2,1H3/t13?,14?,15-,17?,18?/m0/s1
InChIKeyVGSDGQOQKJYPFI-FMVYEHJMSA-N
XLogP0.51
TPSA104.53 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.55
LogP ≤ 50.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[3-[[2-[(2S)-2-aminopyrrolidin-1-yl]-2-oxoethyl]amino]-1-adamantyl]ethanesulfonamide?
The IUPAC name of N-[3-[[2-[(2S)-2-aminopyrrolidin-1-yl]-2-oxoethyl]amino]-1-adamantyl]ethanesulfonamide (CID 70829805) is N-[3-[[2-[(2S)-2-aminopyrrolidin-1-yl]-2-oxoethyl]amino]-1-adamantyl]ethanesulfonamide.
What is the SMILES notation for N-[3-[[2-[(2S)-2-aminopyrrolidin-1-yl]-2-oxoethyl]amino]-1-adamantyl]ethanesulfonamide?
The canonical SMILES for N-[3-[[2-[(2S)-2-aminopyrrolidin-1-yl]-2-oxoethyl]amino]-1-adamantyl]ethanesulfonamide is CCS(=O)(=O)NC12CC3CC(CC(NCC(=O)N4CCC[C@H]4N)(C3)C1)C2.
What is the InChIKey of N-[3-[[2-[(2S)-2-aminopyrrolidin-1-yl]-2-oxoethyl]amino]-1-adamantyl]ethanesulfonamide?
The InChIKey is VGSDGQOQKJYPFI-FMVYEHJMSA-N. The full InChI is InChI=1S/C18H32N4O3S/c1-2-26(24,25)21-18-9-13-6-14(10-18)8-17(7-13,12-18)20-11-16(23)22-5-3-4-15(22)19/h13-15,20-21H,2-12,19H2,1H3/t13?,14?,15-,17?,18?/m0/s1.
What are the key properties of N-[3-[[2-[(2S)-2-aminopyrrolidin-1-yl]-2-oxoethyl]amino]-1-adamantyl]ethanesulfonamide?
N-[3-[[2-[(2S)-2-aminopyrrolidin-1-yl]-2-oxoethyl]amino]-1-adamantyl]ethanesulfonamide has a molecular weight of 384.55 g/mol, XLogP of 0.51, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[2-[(2S)-2-aminopyrrolidin-1-yl]-2-oxoethyl]amino]-1-adamantyl]ethanesulfonamide is sourced from PubChem (CID 70829805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).