(2S)-N-[(2,2-dimethylcyclopropyl)methyl]-1-[2-[[3-(2-oxopropanimidoyl)-2-pyridinyl]amino]acetyl]pyrrolidine-2-carboxamide

C21H29N5O3 — CID 130315309

IUPAC(2S)-N-[(2,2-dimethylcyclopropyl)methyl]-1-[2-[[3-(2-oxopropanimidoyl)-2-pyridinyl]amino]acetyl]pyrrolidine-2-carboxamide
SMILES[H]/N=C(\C(C)=O)c1cccnc1NCC(=O)N1CCC[C@H]1C(=O)NCC1CC1(C)C
InChIInChI=1S/C21H29N5O3/c1-13(27)18(22)15-6-4-8-23-19(15)24-12-17(28)26-9-5-7-16(26)20(29)25-11-14-10-21(14,2)3/h4,6,8,14,16,22H,5,7,9-12H2,1-3H3,(H,23,24)(H,25,29)/b22-18+/t14?,16-/m0/s1
InChIKeyMWNHDJXXHNSCSU-ZRSVIDRUSA-N
MW399.50 g/mol
LogP1.60
Rot. Bonds8

About (2S)-N-[(2,2-dimethylcyclopropyl)methyl]-1-[2-[[3-(2-oxopropanimidoyl)-2-pyridinyl]amino]acetyl]pyrrolidine-2-carboxamide

(2S)-N-[(2,2-dimethylcyclopropyl)methyl]-1-[2-[[3-(2-oxopropanimidoyl)-2-pyridinyl]amino]acetyl]pyrrolidine-2-carboxamide (PubChem CID 130315309) has the molecular formula C21H29N5O3 and a molecular weight of 399.50 g/mol. Its IUPAC name is (2S)-N-[(2,2-dimethylcyclopropyl)methyl]-1-[2-[[3-(2-oxopropanimidoyl)-2-pyridinyl]amino]acetyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-[(2,2-dimethylcyclopropyl)methyl]-1-[2-[[3-(2-oxopropanimidoyl)-2-pyridinyl]amino]acetyl]pyrrolidine-2-carboxamide
PubChem CID130315309
Molecular FormulaC21H29N5O3
Molecular Weight399.50 g/mol
Exact Mass399.23
IUPAC Name(2S)-N-[(2,2-dimethylcyclopropyl)methyl]-1-[2-[[3-(2-oxopropanimidoyl)-2-pyridinyl]amino]acetyl]pyrrolidine-2-carboxamide
SMILES[H]/N=C(\C(C)=O)c1cccnc1NCC(=O)N1CCC[C@H]1C(=O)NCC1CC1(C)C
InChIInChI=1S/C21H29N5O3/c1-13(27)18(22)15-6-4-8-23-19(15)24-12-17(28)26-9-5-7-16(26)20(29)25-11-14-10-21(14,2)3/h4,6,8,14,16,22H,5,7,9-12H2,1-3H3,(H,23,24)(H,25,29)/b22-18+/t14?,16-/m0/s1
InChIKeyMWNHDJXXHNSCSU-ZRSVIDRUSA-N
XLogP1.60
TPSA115.25 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.50
LogP ≤ 51.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2,2-dimethylcyclopropyl)methyl]-1-[2-[[3-(2-oxopropanimidoyl)-2-pyridinyl]amino]acetyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-N-[(2,2-dimethylcyclopropyl)methyl]-1-[2-[[3-(2-oxopropanimidoyl)-2-pyridinyl]amino]acetyl]pyrrolidine-2-carboxamide (CID 130315309) is (2S)-N-[(2,2-dimethylcyclopropyl)methyl]-1-[2-[[3-(2-oxopropanimidoyl)-2-pyridinyl]amino]acetyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-N-[(2,2-dimethylcyclopropyl)methyl]-1-[2-[[3-(2-oxopropanimidoyl)-2-pyridinyl]amino]acetyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-N-[(2,2-dimethylcyclopropyl)methyl]-1-[2-[[3-(2-oxopropanimidoyl)-2-pyridinyl]amino]acetyl]pyrrolidine-2-carboxamide is [H]/N=C(\C(C)=O)c1cccnc1NCC(=O)N1CCC[C@H]1C(=O)NCC1CC1(C)C.
What is the InChIKey of (2S)-N-[(2,2-dimethylcyclopropyl)methyl]-1-[2-[[3-(2-oxopropanimidoyl)-2-pyridinyl]amino]acetyl]pyrrolidine-2-carboxamide?
The InChIKey is MWNHDJXXHNSCSU-ZRSVIDRUSA-N. The full InChI is InChI=1S/C21H29N5O3/c1-13(27)18(22)15-6-4-8-23-19(15)24-12-17(28)26-9-5-7-16(26)20(29)25-11-14-10-21(14,2)3/h4,6,8,14,16,22H,5,7,9-12H2,1-3H3,(H,23,24)(H,25,29)/b22-18+/t14?,16-/m0/s1.
What are the key properties of (2S)-N-[(2,2-dimethylcyclopropyl)methyl]-1-[2-[[3-(2-oxopropanimidoyl)-2-pyridinyl]amino]acetyl]pyrrolidine-2-carboxamide?
(2S)-N-[(2,2-dimethylcyclopropyl)methyl]-1-[2-[[3-(2-oxopropanimidoyl)-2-pyridinyl]amino]acetyl]pyrrolidine-2-carboxamide has a molecular weight of 399.50 g/mol, XLogP of 1.60, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(2,2-dimethylcyclopropyl)methyl]-1-[2-[[3-(2-oxopropanimidoyl)-2-pyridinyl]amino]acetyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 130315309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).