(2S)-N-[(2S,3R)-1-[(3aR,6R,6aR)-6-(1H-indol-3-yl)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-3-methoxy-1-oxobutan-2-yl]-2-(methylamino)propanamide

C23H33N5O3 — CID 58446269

IUPAC(2S)-N-[(2S,3R)-1-[(3aR,6R,6aR)-6-(1H-indol-3-yl)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-3-methoxy-1-oxobutan-2-yl]-2-(methylamino)propanamide
SMILESCN[C@@H](C)C(=O)N[C@H](C(=O)N1CC[C@H]2NC[C@@H](c3c[nH]c4ccccc34)[C@H]21)[C@@H](C)OC
InChIInChI=1S/C23H33N5O3/c1-13(24-3)22(29)27-20(14(2)31-4)23(30)28-10-9-19-21(28)17(12-26-19)16-11-25-18-8-6-5-7-15(16)18/h5-8,11,13-14,17,19-21,24-26H,9-10,12H2,1-4H3,(H,27,29)/t13-,14+,17-,19+,20-,21+/m0/s1
InChIKeyMOIZOMCYPKFWQB-ADTRWAPMSA-N
MW427.55 g/mol
LogP0.95
Rot. Bonds7

About (2S)-N-[(2S,3R)-1-[(3aR,6R,6aR)-6-(1H-indol-3-yl)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-3-methoxy-1-oxobutan-2-yl]-2-(methylamino)propanamide

(2S)-N-[(2S,3R)-1-[(3aR,6R,6aR)-6-(1H-indol-3-yl)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-3-methoxy-1-oxobutan-2-yl]-2-(methylamino)propanamide (PubChem CID 58446269) has the molecular formula C23H33N5O3 and a molecular weight of 427.55 g/mol. Its IUPAC name is (2S)-N-[(2S,3R)-1-[(3aR,6R,6aR)-6-(1H-indol-3-yl)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-3-methoxy-1-oxobutan-2-yl]-2-(methylamino)propanamide.

Molecular Properties

Compound Name(2S)-N-[(2S,3R)-1-[(3aR,6R,6aR)-6-(1H-indol-3-yl)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-3-methoxy-1-oxobutan-2-yl]-2-(methylamino)propanamide
PubChem CID58446269
Molecular FormulaC23H33N5O3
Molecular Weight427.55 g/mol
Exact Mass427.26
IUPAC Name(2S)-N-[(2S,3R)-1-[(3aR,6R,6aR)-6-(1H-indol-3-yl)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-3-methoxy-1-oxobutan-2-yl]-2-(methylamino)propanamide
SMILESCN[C@@H](C)C(=O)N[C@H](C(=O)N1CC[C@H]2NC[C@@H](c3c[nH]c4ccccc34)[C@H]21)[C@@H](C)OC
InChIInChI=1S/C23H33N5O3/c1-13(24-3)22(29)27-20(14(2)31-4)23(30)28-10-9-19-21(28)17(12-26-19)16-11-25-18-8-6-5-7-15(16)18/h5-8,11,13-14,17,19-21,24-26H,9-10,12H2,1-4H3,(H,27,29)/t13-,14+,17-,19+,20-,21+/m0/s1
InChIKeyMOIZOMCYPKFWQB-ADTRWAPMSA-N
XLogP0.95
TPSA98.49 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.55
LogP ≤ 50.95
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze (2S)-N-[(2S,3R)-1-[(3aR,6R,6aR)-6-(1H-indol-3-yl)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-3-methoxy-1-oxobutan-2-yl]-2-(methylamino)propanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2S,3R)-1-[(3aR,6R,6aR)-6-(1H-indol-3-yl)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-3-methoxy-1-oxobutan-2-yl]-2-(methylamino)propanamide?
The IUPAC name of (2S)-N-[(2S,3R)-1-[(3aR,6R,6aR)-6-(1H-indol-3-yl)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-3-methoxy-1-oxobutan-2-yl]-2-(methylamino)propanamide (CID 58446269) is (2S)-N-[(2S,3R)-1-[(3aR,6R,6aR)-6-(1H-indol-3-yl)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-3-methoxy-1-oxobutan-2-yl]-2-(methylamino)propanamide.
What is the SMILES notation for (2S)-N-[(2S,3R)-1-[(3aR,6R,6aR)-6-(1H-indol-3-yl)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-3-methoxy-1-oxobutan-2-yl]-2-(methylamino)propanamide?
The canonical SMILES for (2S)-N-[(2S,3R)-1-[(3aR,6R,6aR)-6-(1H-indol-3-yl)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-3-methoxy-1-oxobutan-2-yl]-2-(methylamino)propanamide is CN[C@@H](C)C(=O)N[C@H](C(=O)N1CC[C@H]2NC[C@@H](c3c[nH]c4ccccc34)[C@H]21)[C@@H](C)OC.
What is the InChIKey of (2S)-N-[(2S,3R)-1-[(3aR,6R,6aR)-6-(1H-indol-3-yl)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-3-methoxy-1-oxobutan-2-yl]-2-(methylamino)propanamide?
The InChIKey is MOIZOMCYPKFWQB-ADTRWAPMSA-N. The full InChI is InChI=1S/C23H33N5O3/c1-13(24-3)22(29)27-20(14(2)31-4)23(30)28-10-9-19-21(28)17(12-26-19)16-11-25-18-8-6-5-7-15(16)18/h5-8,11,13-14,17,19-21,24-26H,9-10,12H2,1-4H3,(H,27,29)/t13-,14+,17-,19+,20-,21+/m0/s1.
What are the key properties of (2S)-N-[(2S,3R)-1-[(3aR,6R,6aR)-6-(1H-indol-3-yl)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-3-methoxy-1-oxobutan-2-yl]-2-(methylamino)propanamide?
(2S)-N-[(2S,3R)-1-[(3aR,6R,6aR)-6-(1H-indol-3-yl)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-3-methoxy-1-oxobutan-2-yl]-2-(methylamino)propanamide has a molecular weight of 427.55 g/mol, XLogP of 0.95, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(2S,3R)-1-[(3aR,6R,6aR)-6-(1H-indol-3-yl)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-3-methoxy-1-oxobutan-2-yl]-2-(methylamino)propanamide is sourced from PubChem (CID 58446269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).