(2S)-2-[(3R,4S)-3-(ethylcarbamoylamino)-4-methoxypyrrolidin-1-yl]-N-(propan-2-ylcarbamoyl)propanamide

C15H29N5O4 — CID 95339856

IUPAC(2S)-2-[(3R,4S)-3-(ethylcarbamoylamino)-4-methoxypyrrolidin-1-yl]-N-(propan-2-ylcarbamoyl)propanamide
SMILESCCNC(=O)N[C@@H]1CN([C@@H](C)C(=O)NC(=O)NC(C)C)C[C@@H]1OC
InChIInChI=1S/C15H29N5O4/c1-6-16-14(22)18-11-7-20(8-12(11)24-5)10(4)13(21)19-15(23)17-9(2)3/h9-12H,6-8H2,1-5H3,(H2,16,18,22)(H2,17,19,21,23)/t10-,11+,12-/m0/s1
InChIKeyGVLCCWZMPLIFJO-TUAOUCFPSA-N
MW343.43 g/mol
LogP-0.37
Rot. Bonds6

About (2S)-2-[(3R,4S)-3-(ethylcarbamoylamino)-4-methoxypyrrolidin-1-yl]-N-(propan-2-ylcarbamoyl)propanamide

(2S)-2-[(3R,4S)-3-(ethylcarbamoylamino)-4-methoxypyrrolidin-1-yl]-N-(propan-2-ylcarbamoyl)propanamide (PubChem CID 95339856) has the molecular formula C15H29N5O4 and a molecular weight of 343.43 g/mol. Its IUPAC name is (2S)-2-[(3R,4S)-3-(ethylcarbamoylamino)-4-methoxypyrrolidin-1-yl]-N-(propan-2-ylcarbamoyl)propanamide.

Molecular Properties

Compound Name(2S)-2-[(3R,4S)-3-(ethylcarbamoylamino)-4-methoxypyrrolidin-1-yl]-N-(propan-2-ylcarbamoyl)propanamide
PubChem CID95339856
Molecular FormulaC15H29N5O4
Molecular Weight343.43 g/mol
Exact Mass343.22
IUPAC Name(2S)-2-[(3R,4S)-3-(ethylcarbamoylamino)-4-methoxypyrrolidin-1-yl]-N-(propan-2-ylcarbamoyl)propanamide
SMILESCCNC(=O)N[C@@H]1CN([C@@H](C)C(=O)NC(=O)NC(C)C)C[C@@H]1OC
InChIInChI=1S/C15H29N5O4/c1-6-16-14(22)18-11-7-20(8-12(11)24-5)10(4)13(21)19-15(23)17-9(2)3/h9-12H,6-8H2,1-5H3,(H2,16,18,22)(H2,17,19,21,23)/t10-,11+,12-/m0/s1
InChIKeyGVLCCWZMPLIFJO-TUAOUCFPSA-N
XLogP-0.37
TPSA111.80 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.43
LogP ≤ 5-0.37
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(3R,4S)-3-(ethylcarbamoylamino)-4-methoxypyrrolidin-1-yl]-N-(propan-2-ylcarbamoyl)propanamide?
The IUPAC name of (2S)-2-[(3R,4S)-3-(ethylcarbamoylamino)-4-methoxypyrrolidin-1-yl]-N-(propan-2-ylcarbamoyl)propanamide (CID 95339856) is (2S)-2-[(3R,4S)-3-(ethylcarbamoylamino)-4-methoxypyrrolidin-1-yl]-N-(propan-2-ylcarbamoyl)propanamide.
What is the SMILES notation for (2S)-2-[(3R,4S)-3-(ethylcarbamoylamino)-4-methoxypyrrolidin-1-yl]-N-(propan-2-ylcarbamoyl)propanamide?
The canonical SMILES for (2S)-2-[(3R,4S)-3-(ethylcarbamoylamino)-4-methoxypyrrolidin-1-yl]-N-(propan-2-ylcarbamoyl)propanamide is CCNC(=O)N[C@@H]1CN([C@@H](C)C(=O)NC(=O)NC(C)C)C[C@@H]1OC.
What is the InChIKey of (2S)-2-[(3R,4S)-3-(ethylcarbamoylamino)-4-methoxypyrrolidin-1-yl]-N-(propan-2-ylcarbamoyl)propanamide?
The InChIKey is GVLCCWZMPLIFJO-TUAOUCFPSA-N. The full InChI is InChI=1S/C15H29N5O4/c1-6-16-14(22)18-11-7-20(8-12(11)24-5)10(4)13(21)19-15(23)17-9(2)3/h9-12H,6-8H2,1-5H3,(H2,16,18,22)(H2,17,19,21,23)/t10-,11+,12-/m0/s1.
What are the key properties of (2S)-2-[(3R,4S)-3-(ethylcarbamoylamino)-4-methoxypyrrolidin-1-yl]-N-(propan-2-ylcarbamoyl)propanamide?
(2S)-2-[(3R,4S)-3-(ethylcarbamoylamino)-4-methoxypyrrolidin-1-yl]-N-(propan-2-ylcarbamoyl)propanamide has a molecular weight of 343.43 g/mol, XLogP of -0.37, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(3R,4S)-3-(ethylcarbamoylamino)-4-methoxypyrrolidin-1-yl]-N-(propan-2-ylcarbamoyl)propanamide is sourced from PubChem (CID 95339856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).