(2S)-1-[2-[[(5S,7R)-3-hydroxy-1-adamantyl]-nitrosoamino]acetyl]pyrrolidine-2-carboxamide

C17H26N4O4 — CID 172990416

IUPAC(2S)-1-[2-[[(5S,7R)-3-hydroxy-1-adamantyl]-nitrosoamino]acetyl]pyrrolidine-2-carboxamide
SMILESNC(=O)[C@@H]1CCCN1[13C](=O)[13CH2]N(N=O)C12C[C@@H]3C[C@@H](CC(O)(C3)C1)C2
InChIInChI=1S/C17H26N4O4/c18-15(23)13-2-1-3-20(13)14(22)9-21(19-25)16-5-11-4-12(6-16)8-17(24,7-11)10-16/h11-13,24H,1-10H2,(H2,18,23)/t11-,12+,13-,16?,17?/m0/s1/i9+1,14+1
InChIKeyGRDQXZLCRCRZHJ-PVJBVMMPSA-N
MW352.40 g/mol
LogP0.53
Rot. Bonds5

About (2S)-1-[2-[[(5S,7R)-3-hydroxy-1-adamantyl]-nitrosoamino]acetyl]pyrrolidine-2-carboxamide

(2S)-1-[2-[[(5S,7R)-3-hydroxy-1-adamantyl]-nitrosoamino]acetyl]pyrrolidine-2-carboxamide (PubChem CID 172990416) has the molecular formula C17H26N4O4 and a molecular weight of 352.40 g/mol. Its IUPAC name is (2S)-1-[2-[[(5S,7R)-3-hydroxy-1-adamantyl]-nitrosoamino]acetyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-[2-[[(5S,7R)-3-hydroxy-1-adamantyl]-nitrosoamino]acetyl]pyrrolidine-2-carboxamide
PubChem CID172990416
Molecular FormulaC17H26N4O4
Molecular Weight352.40 g/mol
Exact Mass352.20
IUPAC Name(2S)-1-[2-[[(5S,7R)-3-hydroxy-1-adamantyl]-nitrosoamino]acetyl]pyrrolidine-2-carboxamide
SMILESNC(=O)[C@@H]1CCCN1[13C](=O)[13CH2]N(N=O)C12C[C@@H]3C[C@@H](CC(O)(C3)C1)C2
InChIInChI=1S/C17H26N4O4/c18-15(23)13-2-1-3-20(13)14(22)9-21(19-25)16-5-11-4-12(6-16)8-17(24,7-11)10-16/h11-13,24H,1-10H2,(H2,18,23)/t11-,12+,13-,16?,17?/m0/s1/i9+1,14+1
InChIKeyGRDQXZLCRCRZHJ-PVJBVMMPSA-N
XLogP0.53
TPSA116.30 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.40
LogP ≤ 50.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-nitroso', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2S)-1-[2-[(3-hydroxy-1-adamantyl)-[2-[(2S)-2-methylpyrrolidin-1-yl]-2-oxoethyl]amino]acetyl]pyrrolidine-2-carbonitrile
CID 90266316
1-(2-cyclopropylacetyl)pyrrolidine-2-carboxamide
CID 89120166
(2S)-1-(2-aminoacetyl)pyrrolidine-2-carboxamide;hydrochloride
CID 175720359
1-(2-piperidin-4-ylacetyl)pyrrolidine-2-carboxamide
CID 43212210
1-[2-(1-hydroxycyclopentyl)acetyl]pyrrolidine-2-carboxamide
CID 111538013
(2R)-1-propanoylpyrrolidine-2-carboxamide
CID 92979578
(2S)-1-(2-bromoacetyl)pyrrolidine-2-carboxamide
CID 11042691
lithium (2S)-1-[2-[[(5S,7R)-3-hydroxy-1-adamantyl]amino]acetyl]pyrrolidine-2-carboxylate
CID 71752940
3-(2-carbamoylpyrrolidin-1-yl)-3-oxopropanoic acid
CID 62231270
[2-[(2S)-2-carbamoylpiperidin-1-yl]-2-oxoethyl] (5S,7S)-3-chloroadamantane-1-carboxylate
CID 23351981
1-(3-sulfanylpropanoyl)pyrrolidine-2-carboxamide
CID 76688417
1-[2-(8-azabicyclo[3.2.1]octan-3-yl)acetyl]piperidine-2-carboxamide
CID 79607257

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[2-[[(5S,7R)-3-hydroxy-1-adamantyl]-nitrosoamino]acetyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-1-[2-[[(5S,7R)-3-hydroxy-1-adamantyl]-nitrosoamino]acetyl]pyrrolidine-2-carboxamide (CID 172990416) is (2S)-1-[2-[[(5S,7R)-3-hydroxy-1-adamantyl]-nitrosoamino]acetyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-1-[2-[[(5S,7R)-3-hydroxy-1-adamantyl]-nitrosoamino]acetyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-1-[2-[[(5S,7R)-3-hydroxy-1-adamantyl]-nitrosoamino]acetyl]pyrrolidine-2-carboxamide is NC(=O)[C@@H]1CCCN1[13C](=O)[13CH2]N(N=O)C12C[C@@H]3C[C@@H](CC(O)(C3)C1)C2.
What is the InChIKey of (2S)-1-[2-[[(5S,7R)-3-hydroxy-1-adamantyl]-nitrosoamino]acetyl]pyrrolidine-2-carboxamide?
The InChIKey is GRDQXZLCRCRZHJ-PVJBVMMPSA-N. The full InChI is InChI=1S/C17H26N4O4/c18-15(23)13-2-1-3-20(13)14(22)9-21(19-25)16-5-11-4-12(6-16)8-17(24,7-11)10-16/h11-13,24H,1-10H2,(H2,18,23)/t11-,12+,13-,16?,17?/m0/s1/i9+1,14+1.
What are the key properties of (2S)-1-[2-[[(5S,7R)-3-hydroxy-1-adamantyl]-nitrosoamino]acetyl]pyrrolidine-2-carboxamide?
(2S)-1-[2-[[(5S,7R)-3-hydroxy-1-adamantyl]-nitrosoamino]acetyl]pyrrolidine-2-carboxamide has a molecular weight of 352.40 g/mol, XLogP of 0.53, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[2-[[(5S,7R)-3-hydroxy-1-adamantyl]-nitrosoamino]acetyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 172990416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).