(2S)-N-[(1S)-2-[(3aR,6S,6aR)-4-(4-chloropyrimidin-2-yl)-6-(6-fluoro-1H-indol-3-yl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide

C30H37ClFN7O2 — CID 45138406

IUPAC(2S)-N-[(1S)-2-[(3aR,6S,6aR)-4-(4-chloropyrimidin-2-yl)-6-(6-fluoro-1H-indol-3-yl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide
SMILESCN[C@@H](C)C(=O)N[C@H](C(=O)N1CC[C@@H]2[C@H]1[C@@H](c1c[nH]c3cc(F)ccc13)CN2c1nccc(Cl)n1)C1CCCCC1
InChIInChI=1S/C30H37ClFN7O2/c1-17(33-2)28(40)37-26(18-6-4-3-5-7-18)29(41)38-13-11-24-27(38)22(16-39(24)30-34-12-10-25(31)36-30)21-15-35-23-14-19(32)8-9-20(21)23/h8-10,12,14-15,17-18,22,24,26-27,33,35H,3-7,11,13,16H2,1-2H3,(H,37,40)/t17-,22+,24+,26-,27+/m0/s1
InChIKeyKPUHMPYXULUJMR-DATVJGKJSA-N
MW582.12 g/mol
LogP4.00
Rot. Bonds7

About (2S)-N-[(1S)-2-[(3aR,6S,6aR)-4-(4-chloropyrimidin-2-yl)-6-(6-fluoro-1H-indol-3-yl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide

(2S)-N-[(1S)-2-[(3aR,6S,6aR)-4-(4-chloropyrimidin-2-yl)-6-(6-fluoro-1H-indol-3-yl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide (PubChem CID 45138406) has the molecular formula C30H37ClFN7O2 and a molecular weight of 582.12 g/mol. Its IUPAC name is (2S)-N-[(1S)-2-[(3aR,6S,6aR)-4-(4-chloropyrimidin-2-yl)-6-(6-fluoro-1H-indol-3-yl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide.

Molecular Properties

Compound Name(2S)-N-[(1S)-2-[(3aR,6S,6aR)-4-(4-chloropyrimidin-2-yl)-6-(6-fluoro-1H-indol-3-yl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide
PubChem CID45138406
Molecular FormulaC30H37ClFN7O2
Molecular Weight582.12 g/mol
Exact Mass581.27
IUPAC Name(2S)-N-[(1S)-2-[(3aR,6S,6aR)-4-(4-chloropyrimidin-2-yl)-6-(6-fluoro-1H-indol-3-yl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide
SMILESCN[C@@H](C)C(=O)N[C@H](C(=O)N1CC[C@@H]2[C@H]1[C@@H](c1c[nH]c3cc(F)ccc13)CN2c1nccc(Cl)n1)C1CCCCC1
InChIInChI=1S/C30H37ClFN7O2/c1-17(33-2)28(40)37-26(18-6-4-3-5-7-18)29(41)38-13-11-24-27(38)22(16-39(24)30-34-12-10-25(31)36-30)21-15-35-23-14-19(32)8-9-20(21)23/h8-10,12,14-15,17-18,22,24,26-27,33,35H,3-7,11,13,16H2,1-2H3,(H,37,40)/t17-,22+,24+,26-,27+/m0/s1
InChIKeyKPUHMPYXULUJMR-DATVJGKJSA-N
XLogP4.00
TPSA106.25 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500582.12
LogP ≤ 54.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (2S)-N-[(1S)-2-[(3aR,6S,6aR)-4-(4-chloropyrimidin-2-yl)-6-(6-fluoro-1H-indol-3-yl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(1S)-2-[(3aR,6S,6aR)-4-(4-chloropyrimidin-2-yl)-6-(6-fluoro-1H-indol-3-yl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide?
The IUPAC name of (2S)-N-[(1S)-2-[(3aR,6S,6aR)-4-(4-chloropyrimidin-2-yl)-6-(6-fluoro-1H-indol-3-yl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide (CID 45138406) is (2S)-N-[(1S)-2-[(3aR,6S,6aR)-4-(4-chloropyrimidin-2-yl)-6-(6-fluoro-1H-indol-3-yl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide.
What is the SMILES notation for (2S)-N-[(1S)-2-[(3aR,6S,6aR)-4-(4-chloropyrimidin-2-yl)-6-(6-fluoro-1H-indol-3-yl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide?
The canonical SMILES for (2S)-N-[(1S)-2-[(3aR,6S,6aR)-4-(4-chloropyrimidin-2-yl)-6-(6-fluoro-1H-indol-3-yl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide is CN[C@@H](C)C(=O)N[C@H](C(=O)N1CC[C@@H]2[C@H]1[C@@H](c1c[nH]c3cc(F)ccc13)CN2c1nccc(Cl)n1)C1CCCCC1.
What is the InChIKey of (2S)-N-[(1S)-2-[(3aR,6S,6aR)-4-(4-chloropyrimidin-2-yl)-6-(6-fluoro-1H-indol-3-yl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide?
The InChIKey is KPUHMPYXULUJMR-DATVJGKJSA-N. The full InChI is InChI=1S/C30H37ClFN7O2/c1-17(33-2)28(40)37-26(18-6-4-3-5-7-18)29(41)38-13-11-24-27(38)22(16-39(24)30-34-12-10-25(31)36-30)21-15-35-23-14-19(32)8-9-20(21)23/h8-10,12,14-15,17-18,22,24,26-27,33,35H,3-7,11,13,16H2,1-2H3,(H,37,40)/t17-,22+,24+,26-,27+/m0/s1.
What are the key properties of (2S)-N-[(1S)-2-[(3aR,6S,6aR)-4-(4-chloropyrimidin-2-yl)-6-(6-fluoro-1H-indol-3-yl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide?
(2S)-N-[(1S)-2-[(3aR,6S,6aR)-4-(4-chloropyrimidin-2-yl)-6-(6-fluoro-1H-indol-3-yl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide has a molecular weight of 582.12 g/mol, XLogP of 4.00, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(1S)-2-[(3aR,6S,6aR)-4-(4-chloropyrimidin-2-yl)-6-(6-fluoro-1H-indol-3-yl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide is sourced from PubChem (CID 45138406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).