(2S)-1-acetyl-N-[(2R)-2-[[amino(nitramido)methylidene]amino]-1-(3-methylbutylamino)-1-oxopentan-2-yl]pyrrolidine-2-carboxamide

C18H33N7O5 — CID 173091406

IUPAC(2S)-1-acetyl-N-[(2R)-2-[[amino(nitramido)methylidene]amino]-1-(3-methylbutylamino)-1-oxopentan-2-yl]pyrrolidine-2-carboxamide
SMILESCCC[C@](N=C(N)N[N+](=O)[O-])(NC(=O)[C@@H]1CCCN1C(C)=O)C(=O)NCCC(C)C
InChIInChI=1S/C18H33N7O5/c1-5-9-18(22-17(19)23-25(29)30,16(28)20-10-8-12(2)3)21-15(27)14-7-6-11-24(14)13(4)26/h12,14H,5-11H2,1-4H3,(H,20,28)(H,21,27)(H3,19,22,23)/t14-,18+/m0/s1
InChIKeyHSUGTZCTUFKULW-KBXCAEBGSA-N
MW427.51 g/mol
LogP-0.13
Rot. Bonds10

About (2S)-1-acetyl-N-[(2R)-2-[[amino(nitramido)methylidene]amino]-1-(3-methylbutylamino)-1-oxopentan-2-yl]pyrrolidine-2-carboxamide

(2S)-1-acetyl-N-[(2R)-2-[[amino(nitramido)methylidene]amino]-1-(3-methylbutylamino)-1-oxopentan-2-yl]pyrrolidine-2-carboxamide (PubChem CID 173091406) has the molecular formula C18H33N7O5 and a molecular weight of 427.51 g/mol. Its IUPAC name is (2S)-1-acetyl-N-[(2R)-2-[[amino(nitramido)methylidene]amino]-1-(3-methylbutylamino)-1-oxopentan-2-yl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-acetyl-N-[(2R)-2-[[amino(nitramido)methylidene]amino]-1-(3-methylbutylamino)-1-oxopentan-2-yl]pyrrolidine-2-carboxamide
PubChem CID173091406
Molecular FormulaC18H33N7O5
Molecular Weight427.51 g/mol
Exact Mass427.25
IUPAC Name(2S)-1-acetyl-N-[(2R)-2-[[amino(nitramido)methylidene]amino]-1-(3-methylbutylamino)-1-oxopentan-2-yl]pyrrolidine-2-carboxamide
SMILESCCC[C@](N=C(N)N[N+](=O)[O-])(NC(=O)[C@@H]1CCCN1C(C)=O)C(=O)NCCC(C)C
InChIInChI=1S/C18H33N7O5/c1-5-9-18(22-17(19)23-25(29)30,16(28)20-10-8-12(2)3)21-15(27)14-7-6-11-24(14)13(4)26/h12,14H,5-11H2,1-4H3,(H,20,28)(H,21,27)(H3,19,22,23)/t14-,18+/m0/s1
InChIKeyHSUGTZCTUFKULW-KBXCAEBGSA-N
XLogP-0.13
TPSA172.06 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.51
LogP ≤ 5-0.13
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'N-nitroso', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

tert-butyl (2R)-2-(3-methylbutylcarbamoyl)pyrrolidine-1-carboxylate
CID 70050480
tert-butyl 2-(3-methylbutylcarbamoyl)pyrrolidine-1-carboxylate
CID 57153522
1-acetyl-N-[(2R)-2-(ethylamino)propyl]pyrrolidine-2-carboxamide;hydrochloride
CID 120653066
1-acetyl-N-(1-amino-2,3-dimethylbutan-2-yl)pyrrolidine-2-carboxamide;hydrochloride
CID 119605429
(2R)-2-N-(3-methylbutyl)-1-N-(2-nitrophenyl)pyrrolidine-1,2-dicarboxamide
CID 7441368
1-acetyl-N-[2-(ethylamino)ethyl]pyrrolidine-2-carboxamide
CID 119504515
(2S)-1-(3-methylbutylcarbamoyl)pyrrolidine-2-carboxylic acid
CID 28510076
(2S)-1-N-[2-(hydroxyamino)-2-oxoethyl]-2-N-(3-methylbutyl)-1-N-(4-methylpentyl)pyrrolidine-1,2-dicarboxamide
CID 59908753
(2S)-1-methyl-N-(3-methylbutyl)pyrrolidine-2-carboxamide
CID 139684981
1-acetyl-N-[2-(ethylamino)ethyl]pyrrolidine-2-carboxamide;hydrochloride
CID 119504514
tert-butyl 4-[[(2S)-5-[[amino(nitramido)methylidene]amino]-1-(3-methylbutylamino)-1-oxopentan-2-yl]carbamoyl]piperidine-1-carboxylate
CID 66741913
1-acetyl-N-[2-(2-methylprop-2-enoxy)ethyl]pyrrolidine-2-carboxamide
CID 71849160

Frequently Asked Questions

What is the IUPAC name of (2S)-1-acetyl-N-[(2R)-2-[[amino(nitramido)methylidene]amino]-1-(3-methylbutylamino)-1-oxopentan-2-yl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-1-acetyl-N-[(2R)-2-[[amino(nitramido)methylidene]amino]-1-(3-methylbutylamino)-1-oxopentan-2-yl]pyrrolidine-2-carboxamide (CID 173091406) is (2S)-1-acetyl-N-[(2R)-2-[[amino(nitramido)methylidene]amino]-1-(3-methylbutylamino)-1-oxopentan-2-yl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-1-acetyl-N-[(2R)-2-[[amino(nitramido)methylidene]amino]-1-(3-methylbutylamino)-1-oxopentan-2-yl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-1-acetyl-N-[(2R)-2-[[amino(nitramido)methylidene]amino]-1-(3-methylbutylamino)-1-oxopentan-2-yl]pyrrolidine-2-carboxamide is CCC[C@](N=C(N)N[N+](=O)[O-])(NC(=O)[C@@H]1CCCN1C(C)=O)C(=O)NCCC(C)C.
What is the InChIKey of (2S)-1-acetyl-N-[(2R)-2-[[amino(nitramido)methylidene]amino]-1-(3-methylbutylamino)-1-oxopentan-2-yl]pyrrolidine-2-carboxamide?
The InChIKey is HSUGTZCTUFKULW-KBXCAEBGSA-N. The full InChI is InChI=1S/C18H33N7O5/c1-5-9-18(22-17(19)23-25(29)30,16(28)20-10-8-12(2)3)21-15(27)14-7-6-11-24(14)13(4)26/h12,14H,5-11H2,1-4H3,(H,20,28)(H,21,27)(H3,19,22,23)/t14-,18+/m0/s1.
What are the key properties of (2S)-1-acetyl-N-[(2R)-2-[[amino(nitramido)methylidene]amino]-1-(3-methylbutylamino)-1-oxopentan-2-yl]pyrrolidine-2-carboxamide?
(2S)-1-acetyl-N-[(2R)-2-[[amino(nitramido)methylidene]amino]-1-(3-methylbutylamino)-1-oxopentan-2-yl]pyrrolidine-2-carboxamide has a molecular weight of 427.51 g/mol, XLogP of -0.13, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-acetyl-N-[(2R)-2-[[amino(nitramido)methylidene]amino]-1-(3-methylbutylamino)-1-oxopentan-2-yl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 173091406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).